Publications¶

This page displays the publications, degrees and conference proceedings that were somewhat enabled using the UFS HPC or the services provided by the unit. This is not a complete list of works for the researchers; these are only a few publications in which the researchers acknowledge the HPC's effort or where they used the HPC for the specific publication.

Only published works are listed here.

Instructions

You can click on the table's title to expand or collapse it.
Each title, per record, has a reference (footnote) number over which you can hover your mouse to see the bibliography entry or click on to scroll to the bottom of the page to view the specific citation.
If you notice a record that is either missing or incorrectly included, please inform the HPC team by sending an email to: hpc@ufs.ac.za

Summary¶

The following table summarises the publications.

Summary for 2014 to 2024

Year	Articles	Doctorate	Masters	Honours and Miscellaneous	Conferences and Proceedings
2024	10	3	5	-	2
2023	64	1	7	4	23
2022	57	3	1	-	20
2021	41	5	5	1	13
2020	57	2	6	-	8
2019	39	-	5	2	4
2018	-	1	-	-	-
2017	-	1	-	-	-
2016	1	-	-	-	-
2015	1	-	1	-	-
2014	-	-	1	-	-

2024¶

Results for 2024

Articles (10)¶

Authors	Title	DOI	Journal
Salehi, M. Zolfaghari, M. Maritz, J.M.	A Simple Approach to Detect High Impedance Fault Using Morphological Gradient Edge Detector ¹	10.1109/ACCESS.2024.3351565	IEEE
Raju, A.S. le Roux, H.E. Pretorius, P.J. Aluko, O.	Psychologists' experiences with telepsychology during the COVID-19 pandemic in South Africa ²	10.4102/hsag.v29i0.2392	Health SA Gesondheid
Maritz, J.M. Gorjão, L.R. Bester, P.A. Esterhuizen,N. Erasmus, S. Riekert, S.J.P.K. Immelman, R. Geldenhuis, T. Viljoen, A. Bodenstein, C.	Data-Driven Modeling of Frequency Dynamics Observed in Operating Microgrids: A South African University Campus Case Study ³	10.1109/ACCESS.2024.3357945	IEEE
M.C. Enebe M. Erasmus	Disease suppression in plants: A perspective on the impact of phage-directed soil fertilization in enhancing soil health and sustainability ⁴	10.1016/j.biocontrol.2023.105429	Biological Control
Da-yang, T.E. Malloum, A. Fifen, J.J. Nsangou, M. Conradie, J.	Theoretical study of the Cu2+-glycine interaction in ammonia and temperature effects ⁵	10.1016/j.molliq.2023.123606	Journal of Molecular Liquids
Conradie, J.	Effective dyes for DSSCs--Important experimental and calculated parameters ⁶	10.1016/j.nexus.2024.100282	Energy Nexus
Conradie, J.	Effect of density functional approximations on the calculated Jahn--Teller distortion in bis(terpyridine)manganese(III) and related compounds ⁷	10.1007/s00894-023-05812-0	Journal of Molecular Modeling
Athanasopoulos, E. Conradie, J.	DFT study of the spectroscopic behaviour of different iron(II)-terpyridine derivatives with application in DSSCs ⁸	10.1016/j.jmgm.2024.108753	Journal of Molecular Graphics and Modelling
Anni, D. Mbema, J-C.A. Malloum, A. Conradie, J.	Hydration of p−aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters ⁹	10.1007/s00894-023-05810-2	Journal of Molecular Modeling
Alenbalu, M. Egenasi, C.K. Steinberg, W.J. Aluko, O.	Diabetes Knowledge, Attitudes, and Practices in adults with type 2 diabetes at primary health care clinics in Kimberley South Africa ¹⁰	10.4102/safp.v66i1.5838	South African Family Practice

Doctorate (3)¶

Authors	Title	School
Schneider, S.-R.	Genetic determinants of schizophrenia and bipolar I disorder in selected Southern African population groups ¹¹	University of the Free State
Deidre Januarie	Genetic diversity of the Namibian sanga cattle ¹²	University of the Free State
Carroll, L.L.	Investigating Adsorbate Mobility and Surface Reactions on Gold Catalysts and Graphene: an Ab initio Molecular Dynamics Study ¹³	University of the Free State

Masters (5)¶

Authors	Title	School
Suter, S.	MSc Degree ¹⁴	University of the Free State
Schoeman, R.	A comparison between mathematical programming and differential evolution in farm-level water use optimisation ¹⁵	University of the Free State
Mohlamme, T.	MSc Degree - Analysis of the rumen microbiome with respect to rumen stasis ¹⁶	University of the Free State
Cele, S	MSc Degree - Computational modelling of a prototypical photocatalyst: a zeolite encapsulated TiO2-supported Cu5 cluster ¹⁷	University of the Free State
Athanasopoulos, E.	MSc Degree - DFT study of Fe complexes containing electronically altered terpyridine derivative ¹⁸	University of the Free State

Conferences and Proceedings (2)¶

Authors	Title	DOI	Event
L. Moskaleva L.L. Carroll Y. Li W. Dononelli M. Bäumer	Formation and Catalytic Activity of 1D Gold Oxide Chains From Density Functional Theory ¹⁹		Chem4Energy Conference
Clark, M.D. van Reenen, D. Smit, A.	The 2.612 Ga Bulai Pluton as a decisive geotectonic time-marker for the Neoarchaean evolution of the Central Zone of the Limpopo Complex exhibited by drone orthophotography ²⁰		Igneous and Metamorphic Studies Group

2023¶

Results for 2023

Articles (64)¶

Authors	Title	DOI	Journal
Zhao, Z. Conradie, W. Pietersen, D. Jordaan, A. Nicolau, G. Edwards, S. Riekert, S.J.P.K. Heideman, N.	Diversification of the African legless skinks in the subfamily Acontinae (Family Scincidae) ²¹	10.1016/j.ympev.2023.107747	Molecular Phylogenetics and Evolution
van Staden, C. Schutte-Smith, M. Moskaleva, L.V. Kama, D.V. Visser, H.G.	Die ontwikkeling van die T-hoek as'n vastetoestand-parameter vir die meting van die steriese massa van N-substituente in bis (difenielfosfien) amien digoud (I) komplekse ²²	10.36303/SATNT.2023.42.1.1001	South African Journal for Science and Technology
van Reenen, D.D. Clark, M.D. Smit, C.A. Tsunogae, T. Safonov, O.	Review of the thermo-tectonic evolution of the Central Zone of the Limpopo Complex with implications for conflicting published geodynamic models ²³	10.25131/sajg.126.0010	South African Journal of GeologySearch Dropdown Menu
Twigge, L. Conradie, J. Erasmus, E.	Spectroscopic and DFT study of tris(β-diketonato)cobalt(III) complexes ²⁴	10.1177/17475198231184788	Journal of Chemical Research
Tomat, E. Curtis, C. Astashkin, A.V. Conradie, J. Ghosh, A.	Multicenter interactions and ligand field effects in platinum(ii) tripyrrindione radicals ²⁵	10.1039/D3DT00894K	Dalton Transactions
Teimouri, S. Potgieter, J.H. Billing, C Conradie, J.	The feasibility of pyrite dissolution in the deep eutectic solvent ethaline: Experimental and theoretical study ²⁶	10.1016/j.molliq.2023.123468	Journal of Molecular Liquids
Tarai, A. Mallick, J.P. Singh, P. Conradie, J. Kar, S. Ghosh, A.	Free-Base Corrole Anion ²⁷	10.1021/acs.joc.3c01125	Journal of Organic Chemistry
Sushch, I van Soelen, B	Probing Orbital Parameters of Gamma-Ray Binaries with TeV Light Curves ²⁸	10.3847/1538-4357/acfed3	The Astrophysical Journal
Smit, M.S. Maseme, M.J. van Marwijk, J. Aschenbrenner, J.C. Opperman, D.J.	Delineation of the CYP505E subfamily of fungal self-sufficient in-chain hydroxylating cytochrome P450 monooxygenases ²⁹	10.1007/s00253-022-12329-8	Applied Microbiology and Biotechnology
Simo, F.B.N. Burt, F.J. Makoah, N.A.	Chikungunya Virus Diagnosis: A Review of Current Antigen Detection Methods ³⁰	10.3390/tropicalmed8070365	Tropical Medicine and Infectious Disease
Sebelego, I.-K. Acho, S.N. van der Merwe, B. Rae, W.I.D.	Factors influencing size-specific dose estimates of selected computed tomography protocols at two clinical practices in South Africa ³¹	10.1093/rpd/ncad059	Radiation Protection Dosimetry
Sebelego, I. Acho, S.N. van der Merwe, B. Rae, W.I.D.	Size based dependence of patient dose metrics, and image quality metrics for clinical indicator-based imaging protocols in abdominal CT procedures ³²	10.1016/j.radi.2023.07.011	Radiography
Potgieter, R.L. Mwangi, P.N. Mogotsi, M.T. Uwimana, J. Mutesa, L. Muganga, N. Murenzi, D. Tusiyenge, L. Seheri, M.L. Steele, A.D. Mwenda, J.M. Nyaga, M.M.	Genomic Analysis of Rwandan G9P[8] Rotavirus Strains Pre- and Post-RotaTeq® Vaccine Reveals Significant Distinct Sub-Clustering in a Post-Vaccination Cohort ³³	10.3390/v15122321	Viruses
Pieters, H van Staden, J.A. du Plessis, F.C.P. du Raan, H	Validation of a Monte Carlo simulated cardiac phantom for planar and SPECT studies ³⁴	10.1016/j.ejmp.2023.102617	Physica Medica
Osterloh, W.R. Conradie, J. Alemayehu, A.B. Ghosh, A. Kadish, K.M.	The Question of the Redox Site in Metal--Metal Multiple-Bonded Metallocorrole Dimers ³⁵	10.1021/acsorginorgau.2c00030	ACS Organic & Inorganic Au
Ojo, A.O. Castillo, J.C. Cason, E.D. Valverde, A.	Biodegradation of chloroethene compounds under microoxic conditions ³⁶	10.1002/bit.28630	Biotechnology and Bioengineering
Ogunbayo, A.E. Sabiu, S. Nyaga, M.M.	Evaluation of extraction and enrichment methods for recovery of respiratory RNA viruses in a metagenomics approach ³⁷	10.1016/j.jviromet.2023.114677	Journal of Virological Methods
Ogunbayo, A.E. Mogotsi, M.T. Sondlane, H. Sabiu, S. Nyaga, M.M.	Metagenomics characterization of respiratory viral RNA pathogens in children under five years with severe acute respiratory infection in the Free State, South Africa ³⁸	10.1002/jmv.28753	Journal of Medical Virology
Mwangi, P.N. Potgieter, R.L. Simwaka, J. Mpabalwani, E.M. Mwenda, J.M. Mogotsi, M.T. Magagula, N. Esona, M.D. Steele, A.D. Seheri, M.L. Nyaga, M.M.	Genomic Analysis of G2P[4] Group A Rotaviruses in Zambia Reveals Positive Selection in Amino Acid Site 7 of Viral Protein 3 ³⁹	10.3390/v15020501	Viruses
Mwangi, P.N. Potgieter, R.L. Uwimana, J. Mutesa, L. Muganga, N. Murenzi, D. Tusiyenge, L. Mwenda, J.M. Mogotsi, M.T. Rakau, K. Esona, M.D. Steele, A.D. Seheri, M.L. Nyaga, M.M.	The Evolution of Post-Vaccine G8P[4] Group a Rotavirus Strains in Rwanda; Notable Variance at the Neutralization Epitope Sites ⁴⁰	10.3390/pathogens12050658	Pathogens
Mtshali, Z. Conradie, J.	Tris(polypyridine)nickel(II) complexes: Synthesis, DFT and electrochemistry ⁴¹	10.1016/j.ica.2023.121422	Inorganica Chimica Acta
Mounra, E. Malloum, A. Fifen, J.J. Conradie, J.	Adsorption of some cationic dyes onto two models of graphene oxide ⁴²	10.1007/s00894-023-05761-8	Journal of Molecular Modeling
Moloantoa, K.M. Khetsha, Z.P. Kana, G.E.B. Maleke, M.M. van Heerden, E. Castillo, J.C. Cason, E.D.	Metagenomic assessment of nitrate-contaminated mine wastewaters and optimization of complete denitrification by indigenous enriched bacteria ⁴³	10.3389/fenvs.2023.1148872	Front. Environ. Sci.
K. Moloantoa Z. Khetsha M. Mochane J. Unuofin A. Atangana E.D. Cason E. van Heerden J.C. Castillo	Evaluating the effects of pH and temperature on sulphate-reducing bacteria and modelling of their effects in stirred bioreactors ⁴⁴	10.1080/26395940.2023.2257388	Environmental Pollutants and Bioavailability
Meintjes, P.P.J. Madzime, S.T. Kaplan, Q van Heerden, D.H.J.	Spun-Up Rotation-Powered Magnetized White Dwarfs in Close Binaries as Possible Gamma-ray Sources: Signatures of Pulsed Modulation from AE Aquarii and AR Scorpii in Fermi-LAT Data ⁴⁵	10.3390/galaxies11010014	Galaxies
Mateyise, N.G.S. Conradie, M.M. Conradie, J.	Electronic effect of substituent groups on the oxidation and reduction of bis(2,2′:6′,2″-terpyridine)ruthenium ⁴⁶	10.1016/j.jelechem.2023.117807	Journal of Electroanalytical Chemistry
Manjate, F. João, E.D. Mwangi, P.M. Chirinda, P. Mogotsi, M. Messa Jr., A. Garrine, M. Vubil, D. Nobela, N. Nhampossa, T. Acácio, S. Tate, J.E. Parashar, U. Weldegebriel, G. Mwenda, J.M. Alonso, P.L. Cunha, C. Nyaga, M.M. Mandomando, I.	Genomic characterization of rotavirus G3P[8] strain in vaccinated children, reveals possible reassortment events between human and animal strains in Manhiça District, Mozambique ⁴⁷	10.3389/fmicb.2023.1193094	Frontiers in Microbiology
Manjate, F. João, E.D. Mwangi, P. Chirinda, P. Mogotsi, M. Messa, A. Jr Garrine, M. Vubil, D. Nobela, N. Nhampossa, T. Acácio, S. Tate, J.E. Parashar, U. Weldegebriel, G. Mwenda, J.M. Alonso, P.L. Cunha, C. Nyaga, M.M. Mandomando, I.	Genomic characterization of the rotavirus G3P[8] strain in vaccinated children, reveals possible reassortment events between human and animal strains in Manhiça District, Mozambique ⁴⁸	10.3389/fmicb.2023.1193094	Frontiers in Microbiology
Malloum, A. Conradie, J.	Structures of DMSO clusters and quantum cluster equilibrium (QCE) ⁴⁹	10.1016/j.jmgm.2023.108661	Journal of Molecular Graphics and Modelling
Malloum, A. Adegoke, K.A. Ighalo, J.O. Conradie, J. Ohoro, C.R. Amaku, J.F. Oyedotun, K.O. Maxakato, N.W. Akpomie, K.G. Okeke, E.S. Olisah, C.	Computational methods for adsorption study in wastewater treatment ⁵⁰	10.1016/j.molliq.2023.123008	Journal of Molecular Liquids
Malloum, A. Conradie, J.	Adsorption free energy of phenol onto coronene: Solvent and temperature effects ⁵¹	10.1016/j.jmgm.2022.108375	Journal of Molecular Graphics and Modelling
Malloum, A. Conradie, J.	DFT benchmarking for adsorption energy in wastewater treatment ⁵²	10.1080/00268976.2023.2241919	Molecular Physics
Malloum, A. Conradie, J.	Solvation of Manganese(III) Ion in Water and in Ammonia ⁵³	10.1021/acs.jpca.2c05913	The Journal of Physical Chemistry A
Malloum, A. Dhaouadi, Z. Conradie, J.	Quantum cluster equilibrium prediction of liquid ethanol ⁵⁴	10.1016/j.molliq.2023.122562	Journal of Molecular Liquids
Kooverjee, B.B. Soma, P. van der Nest, M.A. Scholtz, M.M. Neser, F.W.	Copy Number Variation Discovery in South African Nguni-Sired and Bonsmara-Sired Crossbred Cattle ⁵⁵	10.3390/ani13152513	Animals
Kitenge, M.K. Fatti, G. Eshun-Wilson, I. Aluko, O. Nyasulu, P.	Prevalence and trends of advanced HIV disease among antiretroviral therapy-naïve and antiretroviral therapy-experienced patients in South Africa between 2010-2021: a systematic review and meta-analysis ⁵⁶	10.1186/s12879-023-08521-4	BMC Infectious Diseases
Kielesiński, Ł. Summa, F.F. Conradie, J. Honig, H.C. Friedman, A. Monaco, G. Elbaz, L. Ghosh, A. Gryko, D.T.	Nonaromatic naphthocorroles ⁵⁷	10.1039/D3CC01083J	Chemical Communications
Khokho, E.C.Y. Nya, F.T. Malloum, A. Conradie, J.	Comparative study of electronic, optoelectronic, optical, and thermodynamic properties of two ovalene molecules and their derivatives functionalized with potassium and chlorine atoms ⁵⁸	10.1007/s00289-022-04525-3	Polymer Bulletin
Kenfack, G.M.D. Nya, F.T. Bouba, M.A. Malloum, A. Conradie, J.	Journal of Molecular Modeling ⁵⁹	10.1007/s00894-022-05384-5	29
Jere, K.C. Chibwe, I. Chaima, D. Kasambala, W. Mhango, C. Bitilinyu-Bangoh, J. Mvula, B. Kipandula, W. Kamng'ona, A.W. Steele, A.D. Chauma-Mwale, A. Hungerford, D. Kagoli, M. Nyaga, M.M. Dube, Q. French, N. Cunliffe, N.A. Msefula, C.L. Chaguza, C.	Draft genomes of Aeromonas caviae from patients with cholera-like illness during the 2022–2023 cholera outbreak in Malawi ⁶⁰	10.1128/MRA.00580-23	Microbiology Resource Announcements
Grové, B. Bezuidenthout, J.J. Matthews, N.	Farm-level Hydroeconomic Analysis of Alternative Water Tariff Charges Using a Hybrid Solution Method ⁶¹	10.1007/s11269-023-03569-y	Water Resources Management
Gorjão, L.R. Maritz, J.M.	The stochastic nature of power-grid frequency in South Africa ⁶²	10.1088/2632-072X/acb629	Journal of Physics: Complexity
Ghosh, A. Conradie, J.	A Theoretical Search for Stable Terminal Carbides ⁶³	10.1021/acs.organomet.3c00363	Organometallics
Ghosh, A. Conradie, J.	Theoretical Photoelectron Spectroscopy of Low-Valent Carbon Species: A ∼6 eV Range of Ionization Potentials among Carbenes, Ylides, and Carbodiphosphoranes ⁶⁴	10.1021/acsorginorgau.2c00045	ACS Organic & Inorganic Au
Ghosh, A. Conradie, J.	B12 and F430 models: Metal- versus ligand-centered redox in cobalt and nickel tetradehydrocorrin derivatives ⁶⁵	10.1016/j.jinorgbio.2023.112199	Journal of Inorganic Biochemistry
Enebe, M.C. Erasmus, M.	Symbiosis---A Perspective on the Effects of Host Traits and Environmental Parameters in Arbuscular Mycorrhizal Fungal Richness, Colonization and Ecological Functions ⁶⁶	10.3390/agriculture13101899	Agriculture
Enebe, M.C. Erasmus, M.	Susceptibility and plant immune control - a case of mycorrhizal strategy for plant colonization, symbiosis, and plant immune suppression ⁶⁷	10.3389/fmicb.2023.1178258	Frontiers in Microbiology
Enebe, M.C. Erasmus, M.	Vermicomposting technology - A perspective on vermicompost production technologies, limitations and prospects ⁶⁸	10.1016/j.jenvman.2023.118585	Journal of Environmental Management
Enebe, M.C. M. Erasmus, M.	Mediators of biomass transformation -- A focus on the enzyme composition of the vermicomposting process ⁶⁹	10.1016/j.envc.2023.100732	Environmental Challenges
de Klerk, L.-M. Kramer, M. Pieterse, B. Smith, K.A. van Tiddens, A. Jansen, A. Aluko, O.	Empathy and associated influencing factors in occupational therapy students: A cross-sectional study ⁷⁰	10.17159/2310-3833/2023/vol53n2a4	South African Journal of Occupational Therapy
Da-yang, T.E. Fifen, J.J. Nsangou, M. Conradie, J.	Potential energy surfaces of the Cu2+(MeOH)n=1-8 clusters in solution phase ⁷¹	10.1016/j.rechem.2023.101168	Results in Chemistry
Conradie, J.	Jahn-Teller distortion in bis(terpyridine)nickel(III) -- Elongation or compression? ⁷²	10.1016/j.rechem.2023.101191	Results in Chemistry
Conradie, J.	DFT study of UV--vis-properties of thiophene-containing Cu(β-diketonato)2 -- Application for DSSC ⁷³	10.1016/j.jmgm.2023.108459	Journal of Molecular Graphics and Modelling
Conradie, J.	Bis(1,10-phenanthroline)copper: TDDFT and ``reactivity descriptors - experimental reduction potentials'' relationship data ⁷⁴	10.1016/j.cdc.2023.101005	Chemical Data Collections
Conradie, J. Erasmus, E.	Cobalt complexes with multi-dentate N-donor ligands: Redox, X-ray photoelectron spectroscopic and theoretical study ⁷⁵	10.1016/j.rechem.2023.100818	Results in Chemistry
Conradie, J.	Reduction potential of benzophenones, hydroxyphenones and bis(2-hydroxyphenone)copper molecules ⁷⁶	10.1016/j.electacta.2023.141931	Electrochimica Acta
Chiyindiko, E. Langner, E.H.G. Conradie, J.	DFT and electrochemical study on some iron(III) complexes with 2-hydroxybenzophenones ⁷⁷	10.1016/j.ica.2023.121445	Inorganica Chimica Acta
Niladri Chakraborty Chun Fai Lui Ahmed Maged	A distribution-free change-point monitoring scheme in high-dimensional settings with application to industrial image surveillance ⁷⁸	10.1080/03610918.2023.2202371	Communications in Statistics - Simulation and Computation
Castillo, J.C. Alom, J. Gomez-Arias, A. Cebekhulu, S. Matu, A. Cason, E.D. Valverde, A.	Bacterial communities shift and influence in an acid mine drainage treatment using barium carbonate disperse alkaline substrate system ⁷⁹	10.1016/j.scitotenv.2023.163526	Science of The Total Environment
Balogun, F.O. Abdulsalam, R.A. Ojo, A.O. Cason, E.D. Sabiu, S.	Chemical Characterization and Metagenomic Identification of Endophytic Microbiome from South African Sunflower (Helianthus annus) Seeds ⁸⁰	10.3390/microorganisms11040988	Microorganisms
Athanasopoulos, E. Conradie, J.	Substituent effect on the oxidation and reduction of electronically altered iron(II)-terpyridine derivatives -- DFT study ⁸¹	10.1016/j.ica.2023.121599	Inorganica Chimica Acta
Alemayehu, A.B. Abernathy, M.J. Conradie, J. Sarangi, R. Ghosh, A.	Rhenium Biscorrole Sandwich Compounds: XAS Evidence for a New Coordination Motif ⁸²	10.1021/acs.inorgchem.3c00632	Inorganic Chemistry
Acho, S.N. Tsoka-Gwegweni, J. Stofile, C. Banda, K. Theron, T. Struwig, V.	Influence of radiation dose reduction gloves on exposure parameters, entrance dose rates and eye doses of interventionalists during mobile C-arm fluoroscopic procedures: A phantom study ⁸³	10.1016/j.radi.2023.02.024	Radiography
Abdulsalam, R.A. Ijabadeniyi, O.A. Cason, E.D. Sabiu, S.	Characterization of Microbial Diversity of Two Tomato Cultivars through Targeted Next-Generation Sequencing 16S rRNA and ITS Techniques ⁸⁴	10.3390/microorganisms11092337	Microorganisms

Doctorate (1)¶

Authors	Title	DOI	School
Aschenbrenner, J.C.	PhD Degree - Addressing the limitations of self-sufficient cytochrome P450 monooxygenases ⁸⁵		University of the Free State

Masters (7)¶

Authors	Title	DOI	School
Naidoo, P.	MSc Degree - Transcriptome sequencing and digital expression analyses of flower morphogenesis genes in Clivia miniata ⁸⁶	http://hdl.handle.net/11660/12295	University of the Free State
Mtshali, Z.	MSc Degree - Synthesis, Electrochemistry and DFT of Polypyridine Complexes of Mn and Ni ⁸⁷		University of the Free State
Kloppers, G.A.E.	MSc Degree - Skin Microbiome diversity of Batrachochytrium Dendrobatidis-Challenged Phofung River Frogs (Amietia Hymenopus) in the Drakensberg Mountain Range ⁸⁸		University of the Free State
M.G. Kinghorn	MSc Degree - Comparison of Random Regression Test-Day Models for Production Traits of South African Jersey Cattle ⁸⁹		University of the Free State
Chiyindiko, E.	PhD Degree - Synthesis, electrochemistry and DFT study of benzophenones, hydroxybenzophenones and their Cu complexes ⁹⁰		University of the Free State
Bezuidenhout, J.J.	MSc Degree - An economic analysis of volumetric- and area-based water tariff changes in Vanderkloof ⁹¹		University of the Free State
Alom, J.	MSc Degree - Characterisation of bacterial colonisation and diversity in a passive chemical system examination ⁹²		University of the Free State

Honours and Miscellaneous (4)¶

Authors	Title	School
Thole, D	Hons Degree - Can metal substitution be computationally predicted in metalloenzymes? Case study of 3KON-Co(II) human carbonic anhydrase ⁹³	University of the Free State
Suter, S.	Hons Degree ⁹⁴	University of the Free State
Makgalane, B	Hons Degree - Can the metal substitution be computationally predicted in metalloenzymes? Case study of 6QWX lysozyme ⁹⁵	University of the Free State
Harejane, K	Hons Degree - A theoretical investigation using DFT and TDDFT of the phosphorescence characteristics of bis(2-bis(diphenylphosphino)-di-gold(I) complexes ⁹⁶	University of the Free State

Conferences and Proceedings (23)¶

Authors	Title	DOI	Event
Teimouri, S. Potgieter, J.H. Billing, C. Conradie, J. Lundstrom, M. Wilson, B.P.	Indium and Gallium Extraction using Ionic Liquids: Experimental and Theoretical Study ⁹⁷	https://research.aalto.fi/en/publications/indium-and-gallium-extraction-using-ionic-liquids-experimental-an-2	GDMB Verlag
Radebe, S. Clark, M.D.	Unveiling earth's hidden resources: High-resolution satellite surveys in arid lands to decode groundwater dynamics along dolerite dikes ⁹⁸		American Geophysical Union
S. A. Cele C. Matthews L.V. Moskaleva	Computational modelling of a prototypical photocatalyst: a zeolite encapsulated TiO2-supported Cu5 cluster ⁹⁹		Chem4Energy Conference
S. A. Cele C. Matthews L.V. Moskaleva	Computational modelling of a prototypical photocatalyst: a zeolite encapsulated TiO2-supported Cu5 cluster ¹⁰⁰		44th South African Chemical Institute (SACI) National Convention
K. P. Otukile S. C. Kandpal C. Matthews S. Chakraborty L.V. Moskaleva R. Ramakrishnan	A Comprehensive Theoretical Investigation of Selected Low-Temperature Hydrocarbon Combustion Reactions ¹⁰¹		Joint Workshop of the Department of Chemistry, University of the Free State (UFS), South Africa, and the Institute of Materials Chemistry, Vienna, Austria
K. P. Otukile S. C. Kandpal C. Matthews S. Chakraborty L.V. Moskaleva R. Ramakrishnan	First-principles based evaluation of rate constants for R + O2 reactions with R = ethyl, isopropyl, isobutyl, t-butyl and neopentyl ¹⁰²		44th South African Chemical Institute (SACI) National Convention
L.L. Carroll L. Moskaleva	Self-organization, Restructuring and Reactivity: Computational Modelling of Catalysis on Nanoporous Gold using AIMD Simulations ¹⁰³		17th International Congress of Quantum Chemistry (ICQC)
L.L. Carroll L. Moskaleva	Computational Modelling of Catalysis on Nanoporous Gold: Studying the Self-Organization of Oxygen Atoms, Surface Restructuring and Reactivity with AIMD Simulations ¹⁰⁴		Joint Workshop of the Department of Chemistry, University of the Free State (UFS), South Africa, and the Institute of Materials Chemistry, Vienna, Austria
L.L. Carroll L. Moskaleva	Investigating the catalysis on nanoporous gold surfaces using AIMD simulations: Self-organization, reactivity and restructuring ¹⁰⁵		4th International Symposium on Nanoporous Materials by Alloy Corrosion
Matthews, C.	A Python script for evaluating 3D `Tolman cone angle'-based steric descriptors of N-substituents and their modulation of the dimer Au..Au distance ¹⁰⁶		44th South African Chemical Institute (SACI) National Conference
L.L. Carroll L. Moskaleva	Investigating the self-organization of oxygen atoms on top of nanoporous gold surfaces with and without the effect of additional adsorbates ¹⁰⁷		44th South African Chemical Institute (SACI)
L. Moskaleva	What Makes Nanoporous Gold a Unique Catalyst? Insights from Modelling Studies of its Surface Chemistry ¹⁰⁸		NITheCS Colloquium
L. Moskaleva L.L. Carroll Y. Li W. Dononelli M. Bäumer	Insight into surface chemistry and catalysis on nanoporous gold from modelling studies ¹⁰⁹		Chem4Energy Conference
Meintjes, P.P.J. Madzime, S.T. Kaplan, Q van Heerden, D.H.J. Singh, K.K. Buckley, D.A.H. Woudt, P.A. Fender, R	Particle acceleration and high energy emission in the white dwarf binaries AE Aquarii and AR Scorpii ¹¹⁰	10.1142/9789811269776_0382	World Scientific Publishing Co. Pte. Ltd.
Mbonani, T.S. van Soelen, B Britto, R.J.	Physical inference from the temporal analysis of PKS 1510-089 during the 2014 - 2015 multi-wavelength flaring events ¹¹¹	https://ui.adsabs.harvard.edu/abs/2023heas.confE..53M
Matthews, N. Grové, B. Barnard, J.H.	Value of spatial differentiated irrigation informed by dynamic changes in matric and osmotic potential of soil water. ¹¹²		African Commission on Irrigation and Drainage (SANCID) Symposium
Manjate, F. João E.D. Mwangi, P. Chirinda, P. Mogotsi, M. Messa Jr., A. Garrine, M. Vubil, D. Nobela, N. Nhampossa, T. Acácio, S. Tate, E.J. Parashar, U. Weldegebriel, G. Mwenda, J.M. Alonso, P. Cunha, C. Nyaga, M.M. Mandomando, I.	Genomic characterization of rotavirus G3P[8] strain, reveals possible reassortment events in Manhiça District, Mozambique ¹¹³		14th International Rotavirus Symposium
Manjate, F. João, E. D. Mwangi, P. Chirinda, P. Mogotsi, M. Garrine, M. Messa Jr., A. Vubil, D. Nobela, N. Kotloff, K. Nataro, J. P. Nhampossa, T. Acácio, S. Weldegebriel, G. Tate, E.J. Parashar, U. Mwenda, J.M. Alonso, P.L. Cunha, C. Nyaga, M.M. Mandomando, I.	Genomic characterization of the rotavirus strain G3P[8] strain in vaccinated children in the District of Manhiça. ¹¹⁴		1st scientific health days of the province of Maputo
Manjate, F. João, E. D. Mwangi, P. Chirinda, P. Mogotsi, M. Garrine, M. Messa Jr., A. Vubil, D. Nobela, N. Kotloff, K. Nataro, J. P. Nhampossa, T. Acácio, S. Weldegebriel, G. Tate, E.J. Parashar, U. Mwenda, J.M. Alonso, P.L. Cunha, C. Nyaga, M.M. Mandomando, I.	Whole genome characterization of DS1-like rotavirus A strains from symptomatic and asymptomatic infections in Manhiça, Mozambique ¹¹⁵		14th African Rotavirus symposium
Madzime, S.T. Meintjes, P.P.J.	A search for gamma-ray emission from a sample of highly magnetised white dwarfs using Fermi-LAT data ¹¹⁶	https://ui.adsabs.harvard.edu/abs/2023heas.confE..55M	Provided by the SAO/NASA Astrophysics Data System
D.A. Januarie E.D. Cason F.W.C. Neser	Genetic characterization of the indigenous Sanga cattle of Namibia ¹¹⁷	10.3920/978-90-8686-940-4_219	Proceedings of 12th World Congress on Genetics Applied to Livestock Production (WCGALP)
Grové, B. Bezuidenthout, J.J. Matthews, N.	Farm level hydro-economic analysis of alternative water tariff charges using a hybrid solution method ¹¹⁸		60th Annual Agricultural Economics Association of South Africa (AEASA) conference
Cason, E.D. Alom, J. Barnard, J. Fair, M. Vermeulen, P.D. Neser, F.W.C.	Preliminary investigation into the association of members of the rumen biome with production traits in Afrikaner cattle ¹¹⁹	10.3920/978-90-8686-940-4_498	Proceeding of 12th World Congress on Genetics Applied to Livestock Production (WCGALP)

2022¶

Results for 2022

Articles (57)¶

Authors	Title	DOI	Journal
Walker, L.M. Shiakolas, A.R. Venkat, R. Liu, Z.A. Wall, S. Raju, N. Pilewski, K.A. Setliff, I. Murji, A.A. Gillespie, R. Makoah, N.A. Kanekiyo, M. Connors, M. Morris, L. Georgiev, I.S.	High-Throughput B Cell Epitope Determination by Next-Generation Sequencing ¹²⁰	10.3389/fimmu.2022.855772	Frontiers in Immunology
von Eschwege, K.G. Conradie, J.	Review of DFT-simulated and experimental electrochemistry properties of the polypyridyl Row-1 Mn, Fe & Co, and Group-8 Fe, Ru and Os MLCT complexes ¹²¹	10.1016/j.elecom.2022.107225	Electrochemistry Communications
Viana, R. Moyo, S. Amoako, D.G. Tegally, H. Scheepers, C. Althaus, C.L. Anyaneji, U.J. Bester, P.A. Boni, M.F. Chand, M. Choga, W.T. Colquhoun, R. Davids, M. Deforche, K. Doolabh, D. du Plessis, L. Engelbrecht, S. Everatt, J. Giandhari, J. Giovanetti, M. Hardie, D. Hill, V. Hsiao, N.Y. Iranzadeh, A. Ismail, A. Joseph, C. Joseph, R. Koopile, L. Kosakovsky Pond, S.L. Kraemer, M.U.G. Kuate-Lere, L. Laguda-Akingba, O. Lesetedi-Mafoko, O. Lessells, R.J. Lockman, S. Lucaci, A.G. Maharaj, A. Mahlangu, B. Maponga, T. Mahlakwane, K. Makatini, Z. Marais, G. Maruapula, D. Masupu, K. Matshaba, M. Mayaphi, S. Mbhele, N. Mbulawa, M.B. Mendes, A. Mlisana, K. Mnguni, A. Mohale, T. Moir, M. Moruisi, K. Mosepele, M. Motsatsi, G. Motswaledi, M.S. Mphoyakgosi, T. Msomi, N. Mwangi, P.N. Naidoo, Y. Ntuli, N. Nyaga, M.M. Olubayo, L. Pillay, S. Radibe, B. Ramphal, Y. Ramphal, U. San, J.E. Scott, L. Shapiro, R. Singh, L. Smith-Lawrence, P. Stevens, W. Strydom, A. Subramoney, K. Tebeila, N. Tshiabuila, D. Tsui, J. van Wyk, S. Weaver, S. Wibmer, C.K. Wilkinson, E. Wolter, N. Zarebski, A.E. Zuze, B. Goedhals, D. Preiser, W. Treurnicht, F. Venter, M. Williamson, C. Pybus, O.G. Bhiman, J. Glass, A. Martin, D.P. Rambaut, A. Gaseitsiwe, S. von Gottberg, A. de Oliveira, T.	Rapid epidemic expansion of the SARS-CoV-2 Omicron variant in southern Africa ¹²²	10.1038/s41586-022-04411-y	Nature
van Soelen, B Mc Keague, S Malyshev, D Chernyakova, M Komin, N Matchett, N Monageng, I.M.	Improved binary solution for the gamma-ray binary 1FGL J1018.6-5856 ¹²³	10.1093/mnras/stac1754	Monthly Notices of the Royal Astronomical Society
Trauernicht, C.J. van Eeden, D. du Plessis, F.C.P.	Measured, calculated, and egs_brachy I-125 dose distributions in a gold plaque for retinoblastoma treatment ¹²⁴	10.1002/mp.15845	Medical Physics
Tegally, H. Moir, M. Everatt, J. Giovanetti, M. Scheepers, C. Wilkinson, E. Subramoney, K. Tegally, H. Moir, M. Everatt, J. Giovanetti, M. Scheepers, C. Wilkinson, E. Subramoney, K. Makatini, Z. Moyo, S. Amoako, D.G. Baxter, C. Althaus, C.L. Anyaneji, U.J. Kekana, D. Viana, R. Giandhari, J. Lessells, R.J. Maponga, T. Maruapula, D. Choga, W. Matshaba, M. Mbulawa, M.B. Msomi, N. NGS-SA consortium Naidoo, Y. Pillay, S. Sanko, T.J. San, J.E. Scott, L. Singh, L. Magini, N.A. Smith-Lawrence, P. Stevens, W. Dor, G. Tshiabuila, D. Wolter, N. Preiser, W. Treurnicht, F.K. Venter, M. Chiloane, G. McIntyre, C. O'Toole, A. Ruis, C. Peacock, T.P. Roemer, C. Kosakovsky Pond, S.L. Williamson, C. Pybus, O.G. Bhiman, J.N. Glass, A. Martin, D.P. Jackson, B. Rambaut, A. Laguda-Akingba, O. Gaseitsiwe, S. von Gottberg, A. de Oliveira, T.	Emergence of SARS-CoV-2 Omicron lineages BA.4 and BA.5 in South Africa ¹²⁵	10.1038/s41591-022-01911-2	Nature Medicine
Tegally, H. San, J.E. Cotten, M. Moir, M. Tegomoh, B. Mboowa, G. Martin, D.P. Baxter, C. Lambisia, A.W. Diallo, A. Amoako, D.G. Diagne, M.M. Sisay, A. Zekri, A.N. Gueye, A.S. Sangare, A.K. Ouedraogo, A.S. Sow, A. Musa, A.O. Sesay, A.K. Abias, A.G. Elzagheid, A.I. Lagare, A. Kemi, A.S. Abar, A.E. Johnson, A.A. Fowotade, A. Oluwapelumi, A.O. Amuri, A.A. Juru, A. Kandeil, A. Mostafa, A. Rebai, A. Sayed, A. Kazeem, A. Balde, A. Christoffels, A. Trotter, A.J. Campbell, A. Keita, A.K. Kone, A. Bouzid, A. Souissi, A. Agweyu, A. Naguib, A. Gutierrez, A.V. Nkeshimana, A. Page, A.J. Yadouleton, A. Vinze, A. Happi, A.N. Chouikha, A. Iranzadeh, A. Maharaj, A. Batchi-Bouyou, A.L. Ismail, A. Sylverken, A.A. Goba, A. Femi, A. Sijuwola, A.E. Marycelin, B. Salako, B.L. Oderinde, B.S. Bolajoko, B. Diarra, B. Herring, B.L. Tsofa, B. Lekana-Douki, B. Mvula, B. Njanpop-Lafourcade, B.M. Marondera, B.T. Khaireh, B.A. Kouriba, B. Adu, B. Pool, B. McInnis, B. Brook, C. Williamson, C. Nduwimana, C. Anscombe, C. Pratt, C.B. Scheepers, C. Akoua-Koffi, C.G. Agoti, C.N. Mapanguy, C.M. Loucoubar, C. Onwuamah, C.K. Ihekweazu, C. Malaka, C.N. Peyrefitte, C. Grace, C. Omoruyi, C.E. Rafaï, C.D. Morang'a, C.M. Erameh, C. Lule, D.B. Bridges, D.J. MukadiBamuleka, D. Park, D. Rasmussen, D.A. Baker, D. Nokes, D.J. Ssemwanga, D. Tshiabuila, D. Amuzu, D.S.Y. Goedhals, D. Grant, D.S. Omuoyo, D.O. Maruapula, D. Wanjohi, D.W. FosterNyarko, E. Lusamaki, E.K. Simulundu, E. Ong'era, E.M. Ngabana, E.N. Abworo, E.O. Otieno, E. Shumba, E. Barasa, E. Ahmed, E.B. Ahmed, E.A. Lokilo, E. Mukantwari, E. Philomena, E. Belarbi, E. Simon-Loriere, E. Anoh, E.A. Manuel, E. Leendertz, F. Taweh, F.M. Wasfi, F. Abdelmoula, F. Takawira, F.T. Derrar, F. Ajogbasile, F.V. Treurnicht, F. Onikepe, F. Ntoumi, F. Muyembe, F.M. Ragomzingba, F.E.Z. Dratibi, F.A. Iyanu, F.A. Mbunsu, G.K. Thilliez, G. Kay, G.L. Akpede, G.O. van Zyl, G.U. Awandare, G.A. Kpeli, G.S. Schubert, G. Maphalala, G.P. Ranaivoson, H.C. Omunakwe, H.E. Onywera, H. Abe, H. Karray, H. Nansumba, H. Triki, H. Kadjo, H.A.A. Elgahzaly, H. Gumbo, H. Mathieu, H. Kavunga-Membo, H. Smeti, I. Olawoye, I.B. Adetifa, I.M.O. Odia, I. Ben Boubaker, I.B. Mohammad, I.A. Ssewanyana, I. Wurie, I. Konstantinus, I.S. Halatoko, J.W.A. Ayei, J. Sonoo, J. Makangara, J.C. Tamfum, J.M. Heraud, J.M. Shaffer, J.G. Giandhari, J. Musyoki, J. Nkurunziza, J. Uwanibe, J.N. Bhiman, J.N. Yasuda, J. Morais, J. Kiconco, J. Sandi, J.D. Huddleston, J. Odoom, J.K. Morobe, J.M. Gyapong, J.O. Kayiwa, J.T. Okolie, J.C. Xavier, J.S. Gyamfi, J. Wamala, J.F. Bonney, J.H.K. Nyandwi, J. Everatt, J. Nakaseegu, J. Ngoi, J.M. Namulondo, J. Oguzie, J.U. Andeko, J.C. Lutwama, J.J. Mogga, J.J.H. O'Grady, J. Siddle, K.J. Victoir, K. Adeyemi, K.T. Tumedi, K.A. Carvalho, K.S. Mohammed, K.S. Dellagi, K. Musonda, K.G. Duedu, K.O. Fki-Berrajah, L. Singh, L. Kepler, L.M. Biscornet, L. de Oliveira Martins, L. Chabuka, L. Olubayo, L. Ojok, L.D. Deng, L.L. Ochola-Oyier, L.I. Tyers, L. Mine, M. Ramuth, M. Mastouri, M. ElHefnawi, M. Mbanne, M. Matsheka, M.I. Kebabonye, M. Diop, M. Momoh, M. Lima Mendonça, M.D.L. Venter, M. Paye, M.F. Faye, M. Nyaga, M.M. Mareka, M. Damaris, M.M. Mburu, M.W. Mpina, M.G. Owusu, M. Wiley, M.R. Tatfeng, M.Y. Ayekaba, M.O. Abouelhoda, M. Beloufa, M.A. Seadawy, M.G. Khalifa, M.K. Matobo, M.M. Kane, M. Salou, M. Mbulawa, M.B. Mwenda, M. Allam, M. Phan, M.V.T. Abid, N. Rujeni, N. Abuzaid, N. Ismael, N. Elguindy, N. Top, N.M. Dia, N. Mabunda, N. Hsiao, N.Y. Silochi, N.B. Francisco, N.M. Saasa, N. Bbosa, N. Murunga, N. Gumede, N. Wolter, N. Sitharam, N. Ndodo, N. Ajayi, N.A. Tordo, N. Mbhele, N. Razanajatovo, N.H. Iguosadolo, N. Mba, N. Kingsley, O.C. Sylvanus, O. Femi, O. Adewumi, O.M. Testimony, O. Ogunsanya, O.A. Fakayode, O. Ogah, O.E. Oludayo, O.E. Faye, O. Smith-Lawrence, P. Ondoa, P. Combe, P. Nabisubi, P. Semanda, P. Oluniyi, P.E. Arnaldo, P. Quashie, P.K. Okokhere, P.O. Bejon, P. Dussart, P. Bester, P.A. Mbala, P.K. Kaleebu, P. Abechi, P. El-Shesheny, R. Joseph, R. Aziz 7, R.K. Essomba, R.G. Ayivor-Djanie, R. Njouom, R. Phillips, R.O. Gorman, R. Kingsley, R.A. Neto Rodrigues, R.M.D.E.S.A. Audu, R.A. Carr, R.A.A. Gargouri, S. Masmoudi, S. Bootsma, S. Sankhe, S. Mohamed, S.I. Femi, S. Mhalla, S. Hosch, S. Kassim, S.K. Metha, S. Trabelsi, S. Agwa, S.H. Mwangi, S.W. Doumbia, S. Makiala-Mandanda, S. Aryeetey, S. Ahmed, S.S. Ahmed, S.M. Elhamoumi, S. Moyo, S. Lutucuta, S. Gaseitsiwe, S. Jalloh, S. Andriamandimby, S.F. Oguntope, S. Grayo, S. Lekana-Douki, S. Prosolek, S. Ouangraoua, S. van Wyk, S. Schaffner, S.F. Kanyerezi, S. Ahuka-Mundeke, S. Rudder, S. Pillay, S. Nabadda, S. Behillil, S. Budiaki, S.L. van der Werf, S. Mashe, T. Mohale, T. Le-Viet, T. Velavan, T.P. Schindler, T. Maponga, T.G. Bedford, T. Anyaneji, U.J. Chinedu, U. Ramphal, U. George, U.E. Enouf, V. Nene, V. Gorova, V. Roshdy, W.H. Karim, W.A. Ampofo, W.K. Preiser, W. Choga, W.T. Ahmed, Y.A. Ramphal, Y. Bediako, Y. Naidoo, Y. Butera, Y. de Laurent, Z.R. Network for Genomic Surveillance in Africa (NGS-Afro) Ouma, A.E.O. von Gottberg, A. Githinji, G. Moeti, M. Tomori, O. Sabeti, P.C. Sall, A.A. Oyola, S.O. Tebeje, Y.K. Tessema, S.K. de Oliveira, T. Happi, C. Lessells, R. Nkengasong, J. Wilkinson, E.	The evolving SARS-CoV-2 epidemic in Africa: Insights from rapidly expanding genomic surveillance ¹²⁶	10.1126/science.abq5358	Science
Schutte, H.M. Britto, R.J. Böttcher, M van Soelen, B Marais, J.P. Kaur, A Falcone, A.D. Buckley, D.A.H. Rajoelimanana, A.F. Cooper, J	Modeling the Spectral Energy Distributions and Spectropolarimetry of Blazars-Application to 4C+01.02 in 2016-2017 ¹²⁷	10.3847/1538-4357/ac3cb5	The Astrophysical Journal
Sahu, K. Angeloni, S. Conradie, J. Villa, M. Nayak, M. Ghosh, A. Ceroni, P. Kar, S.	NIR-emissive, singlet-oxygen-sensitizing gold tetra(thiocyano)corroles ¹²⁸	10.1039/D2DT01959K	Dalton Transactions
Pambuka, G.T. Kinge, T.R. Ghosh, S. Cason, E.D. Nyaga, M.M. Gryzenhout, M.	Plant and Soil Core Mycobiomes in a Two-Year Sorghum–Legume Intercropping System of Underutilized Crops in South Africa ¹²⁹	10.3390/microorganisms10102079	Microorganisms
Ogunbayo, A.E. Mogotsi, M.T. Sondlane, H. Nkwadipo, K.R. Sabiu, S. Nyaga, M.M.	Pathogen Profile of Children Hospitalised with Severe Acute Respiratory Infections during COVID-19 Pandemic in the Free State Province, South Africa ¹³⁰	10.3390/ijerph191610418	International Journal of Environmental Research and Public Health
Ogunbayo, A.E. Mogotsi, M.T. Sondlane, H. Nkwadipo, K.R. Sabiu, S. Nyaga, M.M.	Metagenomic Analysis of Respiratory RNA Virome of Children with and without Severe Acute Respiratory Infection from the Free State, South Africa during COVID-19 Pandemic Reveals Higher Diversity and Abundance in Summer Compared with Winter Period ¹³¹	10.3390/v14112516	Viruses
Mwangi, P. Mogotsi, M. Ogunbayo, A. Mooko, T. Maringa, W. Sondlane, H. Nkwadipo, K. Adelabu, O. Bester, P.A. Goedhals, D. Nyaga, M.M.	A decontamination strategy for resolving SARS-CoV-2 amplicon contamination in a next-generation sequencing laboratory ¹³²	10.1007/s00705-022-05411-z	Archives of Virology
Mwangi, P.N. Page, N.A. Seheri, M.L. Mphahlele, M.J. Nadan, S. Esona, M.D. Kumwenda, B. Kamng'ona, A.W. Donato, C.M. Steele, D.A. Ndze, V.N. Dennis, F.E. Jere, K.C. Nyaga, M.M.	Evolutionary changes between pre- and post-vaccine South African group A G2P[4] rotavirus strains, 2003–2017 ¹³³	10.1099/mgen.0.000809	Microbial Genomics
Mwangi, P. Okendo, J. Mogotsi, M. Ogunbayo, A. Adelabu, O. Sondlane, H. Maotoana, M. Mahomed, L. Morobadi, M.D. Vawda, S. von Gottberg, A. Bhiman, J. Tegally, H. Wilkinson, E. Giandhari, J. Pillay, S. Naidoo, Y. Ramphal, U. de Oliveira, T. Bester, A. Goedhals, D. Nyaga, M.M.	SARS-CoV-2 variants from COVID-19 positive cases in the Free State province, South Africa ¹³⁴	10.3389/fviro.2022.935131	Frontiers in Virology
Mogale, R. Conradie, J. Langner, E.H.G.	Trans--Cis Kinetic Study of Azobenzene-4,4′-dicarboxylic Acid and Aluminium and Zirconium Based Azobenzene-4,4′-dicarboxylate MOFs ¹³⁵	10.3390/molecules27041370	Molecules
Mateyise, N.G.S. Conradie, M.M. Conradie, J.	DFT studies of the redox behavior of oligo(aza)pyridines and experimental CVs of 4′-substituted terpyridines ¹³⁶	10.1016/j.rechem.2022.100667	Results in Chemistry
Manjate, F. João, E.D. Chirinda, P. Garrine, M. Vubil, D. Nobela, N. Kotloff, K. Nataro, J.P. Nhampossa, T. Acácio, S. Tate, J.E. Parashar, U. Mwenda, J.M. Alonso, P.L. Nyaga, M.M. Cunha, C. Mandomando, I.	Molecular Epidemiology of Rotavirus Strains in Symptomatic and Asymptomatic Children in Manhiça District, Southern Mozambique 2008--2019 ¹³⁷	10.3390/v14010134	Viruses
Manjate, F. João, E.D. Chirinda, P. Garrine, M. Vubil, D. Nobela, N. Kotloff, K. Nataro, J.P. Nhampossa, T. Acácio, S. Tate, J.E. Parashar, U. Mwenda, J.M. Alonso, P.L. Nyaga, M.M. Cunha, C. Mandomando, I.	Molecular Epidemiology of Rotavirus Strains in Symptomatic and Asymptomatic Children in Manhiça District, Southern Mozambique 2008–2019 ¹³⁸	10.3390/v14010134	Viruses
Malloum, A. Conradie, J.	Microsolvation of phenol in water: structures, hydration free energy and enthalpy ¹³⁹	10.1080/08927022.2022.2163674	Molecular Simulation
Malloum, A. Conradie, J.	Hydrogen bond networks of dimethylsulfoxide (DMSO) pentamer ¹⁴⁰	10.1016/j.jmgm.2022.108363	Journal of Molecular Graphics and Modelling
Malloum, A. Conradie, J.	Dimethylformamide clusters: non-covalent bondings, structures and temperature-dependence ¹⁴¹	10.1080/00268976.2022.2118188	Molecular Physics
Malloum, A. Conradie, J.	Molecular simulations of the adsorption of aniline from waste-water ¹⁴²	10.1016/j.jmgm.2022.108287	Journal of Molecular Graphics and Modelling
Malloum, A. Conradie, J.	Dimethylsulfoxide (DMSO) clusters dataset: DFT relative energies, non-covalent interactions, and cartesian coordinates ¹⁴³	10.1016/j.dib.2022.108024	Data in Brief
Malloum, A. Conradie, J.	Non-covalent interactions in dimethylsulfoxide (DMSO) clusters and DFT benchmarking ¹⁴⁴	10.1016/j.molliq.2022.118522	Journal of Molecular Liquids
Malloum, A. Conradie, J.	Data to understand the nature of non-covalent interactions in the thiophene clusters ¹⁴⁵	10.1016/j.dib.2022.107818	Data in Brief
Malloum, A. Conradie, J.	Non-Covalent Interactions in Small Thiophene Clusters ¹⁴⁶	10.1016/j.molliq.2021.118301	Journal of Molecular Liquids
Malloum, A. Conradie, J.	Structures, binding energies and non-covalent interactions of furan clusters ¹⁴⁷	10.1016/j.jmgm.2021.108102	Journal of Molecular Graphics and Modelling
Malloum, A. Conradie, J.	QTAIM Analysis Dataset for Non-Covalent Interactions in Furan Clusters ¹⁴⁸	10.1016/j.dib.2021.107766	Data in Brief
Malloum, A. Conradie, J.	Potential energy surface of the thiophene pentamer and non-covalent interactions ¹⁴⁹	10.1002/qua.26840	Journal of Quantum Chemistry
Lubbe, F Maritz, J.M. Bosserez, T Rongé, J Martens, J.A.	A multi-perspective analysis of microclimate dynamics for air-based solar hydrogen production ¹⁵⁰	10.1016/j.heliyon.2022.e09883	Heliyon
Letseku, V. Grové, B.	Crop Water Productivity, Applied Water Productivity and Economic Decision Making ¹⁵¹		Water
Kooverjee, B.B. Soma, P. van der Nest, M.A. Scholtz, M.M. Neser, F.W.	Selection Signatures in South African Nguni and Bonsmara Cattle Populations Reveal Genes Relating to Environmental Adaptation ¹⁵²	10.3389/fgene.2022.909012	Frontiers in Genetics
T.R. Kinge S. Ghosh E.D. Cason M. Gryzenhout	Characterization of the Endophytic Mycobiome in Cowpea (Vigna unguiculata) from a Single Location Using Illumina Sequencing ¹⁵³	10.3390/agriculture12030333	Agriculture
Ghosh, A. Conradie, J.	Porphyryne ¹⁵⁴	10.1021/acsomega.2c05199	ACS Omega
Ghosh, A. Conradie, J.	Twist-Bent Bonds Revisited: Adiabatic Ionization Potentials Demystify Enhanced Reactivity ¹⁵⁵	10.1021/acsomega.2c05074	ACS Omega
Foadin, C.S.T. Nya, F.T. Malloum, A. Conradie, J.	Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom ¹⁵⁶	10.1016/j.dib.2022.107840	Data in Brief
Ferreira, H. Conradie, M.M. Conradie, M.M.	Redox behaviour of imino-β-diketonato ligands and their rhodium(I) complexes ¹⁵⁷	10.1016/j.rechem.2022.100517	Results in Chemistry
Ferreira, H. Conradie, M.M. Conradie, J.	Kinetic Study of the Oxidative Addition Reaction between Methyl Iodide and [Rh(imino-β-diketonato)(CO)(PPh)3] Complexes, Utilizing UV--Vis, IR Spectrophotometry, NMR Spectroscopy and DFT Calculations ¹⁵⁸	10.3390/molecules27061931	Molecules
van Eeden, D. Joubert, M.M. du Plessis, F.C.P.	Evaluation of artificial neural network designs for Gafchromic™ film calibration with Tc-99m and digital photos ¹⁵⁹	10.1016/j.apradiso.2022.110311	Applied Radiation and Isotopes
Da-yang, T.E. Fifen, J.J. Conradie, J. Conradie, M.M.	Structures, Temperature effect, Binding and Clustering Energies of Cu2+(MeOH)n=1-8 clusters and extrapolations ¹⁶⁰	10.1016/j.molliq.2022.119439	Journal of Molecular Liquids
Conradie, M.M.	UV-Vis Spectroscopy, Electrochemical and DFT Study of Tris(β-diketonato)iron(III) Complexes with Application in DSSC: Role of Aromatic Thienyl Groups ¹⁶¹	10.3390/molecules27123743	Molecules
Conradie, J. Erasmus, E.	XPS photoelectron lines, satellite structures and Wagner plot of Cu(II) β-diketonato complexes explained in terms of its electronic environment ¹⁶²	10.1016/j.elspec.2022.147241	Journal of Electron Spectroscopy and Related Phenomena
Conradie, J.	Electronic and structural data of 4'-substituted bis(2,2';6'2''-terpyridine)manganese in mono-, bis-, tris- and tetra-cationic states from DFT calculations ¹⁶³	10.1016/j.dib.2022.108221	Data in Brief
Conradie, J.	The Electrochemical Society (ECS), find out more. Redox Chemistry of tris(β-diketonate)cobalt(III) Complexes: A Molecular View ¹⁶⁴	10.1149/1945-7111/ac6705	Journal of the Electrochemical Society
Conradie, J.	DFT Study of bis(1,10-phenanthroline)copper complexes: Molecular and electronic structure, redox and spectroscopic properties and application to Solar Cells ¹⁶⁵	10.1016/j.electacta.2022.140276	Electrochimica Acta
Conradie, J.	Redox chemistry of bis(terpyridine)manganese(II) complexes -- A molecular view ¹⁶⁶	10.1016/j.jelechem.2022.116272	Journal of the Electrochemical Chemistry
Conradie, J. Alemayehu, A.B. Ghosh, A.	Iridium(VII)--Corrole Terminal Carbides Should Exist as Stable Compounds ¹⁶⁷	10.1021/acsorginorgau.1c00029	ACS Physical Chemistry
Conradie, J. Vazquez-Lima, H. Alemayehu, A.B. Ghosh, A.	Comparing Isoelectronic, Quadruple-Bonded Metalloporphyrin and Metallocorrole Dimers: Scalar-Relativistic DFT Calculations Predict a >1 eV Range for Ionization Potential and Electron Affinity ¹⁶⁸	10.1021/acsphyschemau.1c00030	ACS Physical Chemistry
Chrzanowska, M. Katafias, A. van Eldik, R. Conradie, J.	Electronic effects on the mechanism of the NAD+ coenzyme reduction catalyzed by non-organometallic ruthenium(II) polypyridyl amine complex in the presence of formate ¹⁶⁹	10.1039/d2ra01890j	RSC Advances
Chiyindiko, E. Langner, E.H.G. Conradie, J.	Spectroscopic Behaviour of Copper(II) Complexes Containing 2-Hydroxyphenones ¹⁷⁰	10.3390/molecules27186033	Molecules
Chiyindiko, E. Langner, E.H.G. Conradie, J.	Electrochemical behaviour of copper(II) complexes containing 2-hydroxyphenones ¹⁷¹	10.1016/j.electacta.2022.140629	Electrochimica Acta
Chiyindiko, E. Langner, E.H.G. Conradie, J.	Electrochemical behaviour of 2-hydroxybenzophenones and related molecules ¹⁷²	10.1016/j.rechem.2022.100332	Results in Chemistry
Boukar, O. Fifen, J.J. Malloum, A. Nsangou, M. Ghalila, H. Conradie, J.	Solvation energies of ferrous ion in methanol at various temperatures ¹⁷³	10.1016/j.molliq.2022.119460	Journal of Molecular Liquids
Bouba, M.A. Nya, F.T. Malloum, A. Conradie, J. Ndjaka, J.M.B.	DFT investigation of Percyanation effect of coronene molecule: Comparative study with their Perhalogenated counterparts ¹⁷⁴	10.1007/s00289-021-03967-5	Polymer Bulletin
Aluko, O. Mwambi, H.	Statistical Methods of Handling Ordinal Longitudinal Responses with Intermittent Missing Data ¹⁷⁵	10.13189/ujph.2022.100601	Universal Journal of Public Health
Adeniyi, J.N. Adeniyi, A.A. Moodley, R. Nlooto, M. Ngcobo, M. Gomo, E. Conradie, J.	Unravelling the drugability of MSI2 RNA recognition motif (RRM) protein and the prediction of their effective antileukemia inhibitors from traditional herb concoctions ¹⁷⁶	10.1080/07391102.2020.1840442	Journal of Biomolecular Structure and Dynamics

Doctorate (3)¶

Authors	Title	School
Strauss, L.J.	PhD Degree - Virtual Dosimetry: an Integrated Treatment Verification Solution for Radiotherapy ¹⁷⁷	University of the Free State
Strauss, T.	Investigating the Power Law Behaviour of Word Frequency Distributions Across Languages ¹⁷⁸	University of the Free State
Moloantoa, K.M.	Optimization of a passive denitrification system by a novel bacterial consortium enriched from mining wastewater ¹⁷⁹	University of the Free State

Masters (1)¶

Authors	Title	DOI	School
du Plooy, D	MSc Degree ¹⁸⁰		University of the Free State

Conferences and Proceedings (20)¶

Authors	Title	DOI	Event
van Soelen, B du Plooy, D	Considering the importance of gamma-gamma absorption in gamma-ray binaries ¹⁸¹	10.22323/1.401.0028
Rudolph, E.M. Clark, M.D. Buschke, F. le Roux, J. Rossouw, M.	Drones and immersive visualization technologies make geosites more accessible for research and education: Examples from South Africa's Mpumalanga Province ¹⁸²		South African Mountain Conference
Matthews, C.	Energy and charge density analysis of non-covalent interactions within conformers of bis(2-pyridylmethyl)amine, using ab initio coupled-cluster and MP2 theory: a molecular tailoring approach ¹⁸³		CHPC 2022: Centre for High Performance Computing 2022 National Conference
C. Matthews C. van Staden R.E. Kroon L. V. Moskaleva K.P. Otukile D.V. Kama M. Schutte-Smith H.G. Visser	A Python script for evaluating 3D `Tolman cone angle'-based steric descriptors of N-substituents and their modulation of the Au..Au distance of dinuclear gold complexes with PNP-ligands. ¹⁸⁴		FreeStatePhyChem Symposium
L.L. Carroll L. Moskaleva	Studying the self-organization of oxygen atoms on stepped model nanoporous gold surfaces with and without additional adsorbates ¹⁸⁵		FreeStatePhyChem Symposium
L.L. Carroll L. Moskaleva	Nanoporous gold catalysis modelling: Self-organisation and reactivity of surface oxygen using AIMD simulations ¹⁸⁶		Nano Africa Conference
L.L. Carroll L. Moskaleva	Self-organization of oxygen atoms and restructuring of Au(221), with and without Carbon Monoxide ¹⁸⁷		CAMOM 2022 Conference
L.L. Carroll L. Moskaleva	Computational modelling of catalysis on nanoporous gold: Self-organisation and reactivity of surface oxygen using AIMD simulations ¹⁸⁸		Psi-k 2022
K. Otukile S. Kandpal C. Matthews S. Chakraborty L. Moskaleva R. Ramakrishnan	Accurate Thermochemistry of Selected Hydrocarbon Combustion Reactions by DFT and Composite Quantum Chemistry Methods ¹⁸⁹		FreeStatePhyChem2022 Physical and Theoretical Chemistry
K. Otukile S. Kandpal C. Matthews S. Chakraborty L. Moskaleva R. Ramakrishnan	Performance of DFT and Composite Methods on the Hydrocarbon and Molecular Oxygen Reactions Thermodynamics and Kinetics ¹⁹⁰		32th Annual Conference of the Catalysis Society of South Africa (CATSA)
K. Otukile S. Kandpal C. Matthews S. Chakraborty L. Moskaleva R. Ramakrishnan	DFT vs. Composite Methods: Search for an Accurate and Inexpensive Approach to Generate a Database of Energies and Rate Constants of Combustion Reactions ¹⁹¹		Psi-k 2022
S. A. Cele C. Matthews L. V. Moskaleva	Computational modelling of the prototypical photocatalyst: a zeolite encapsulated TiO2-supported Cu5 cluster ¹⁹²		CHPC 2022: Centre for High Performance Computing 2022 National Conference
S. A. Cele C. Matthews L. V. Moskaleva	Computational modelling of the prototypical photocatalyst: a zeolite encapsulated TiO2-supported Cu5 cluster ¹⁹³		PhyChem-2022 Symposium
S. A. Cele C. Matthews L. V. Moskaleva	Computational modelling of the prototypical photocatalyst: a zeolite encapsulated TiO2-supported Cu5 cluster ¹⁹⁴		32th Annual Conference of the Catalysis Society of South Africa (CATSA)
L. V. Moskaleva L.L. Carroll O. Olaniyan S. Li	Formation and catalytic activity of 1D chains of gold oxide from density functional theory ¹⁹⁵		32th Annual Conference of the Catalysis Society of South Africa (CATSA)
Manjate, F. João E.D. Mwangi, P. Chirinda, P. Mogotsi, M. Messa Jr., A. Garrine, M. Vubil, D. Nobela, N. Nhampossa, T. Acácio, S. Tate, E.J. Parashar, U. Weldegebriel, G. Mwenda, J.M. Alonso, P. Cunha, C. Nyaga, M.M. Mandomando, I.	Genomic characterization of rotavirus G3P[8] strain, reveals possible reassortment events in Manhiça District, Mozambique ¹⁹⁶		XIII Scientific Day of The Institute of Hygiene and Tropical Medicine of Nova University
Manjate, F. João, E. D. Mwangi, P. Chirinda, P. Mogotsi, M. Messa Jr., A. Garrine, M. Vubil, D. Nobela, N. Nhampossa, T. Acácio, S. Tate, E.J Parashar, U. Weldegebriel, G. Mwenda, M.J. Alonso, P. Cunha, C. Nyaga, M.M. Mandomando, I.	Genomic characterization of rotavirus G3P[8] genotype from vaccinated children, reveals possible reassortment events between Human and animal strains in Manhiça District, Mozambique ¹⁹⁷		Southern Africa Mathematical Science Association One Health Symposium
Kooverjee, B.B Soma, P., Neser, F.W.C. van der Nest, M.A. Scholtz, M.M.	Copy number variation analysis in Nguni and Bonsmara crossbred cattle ¹⁹⁸	10.3920/978-90-8686-940-4_527	12th World Congress on Genetics Applied to Livestock Production (WCGALP)
M.G. Kinghorn E.D. Cason V. Ducrocq F.W.C. Neser	Comparison of random regression test-day models for production traits of South African Jersey Cattle ¹⁹⁹	10.3920/978-90-8686-940-4_666	Proceedings of 12th World Congress on Genetics Applied to Livestock Production (WCGALP)
Kaplan, Q Meintjes, P.P.J. van Heerden, D.H.J.	Low power pulsed emission at the spin period of the white dwarf in AR Scorpii? ²⁰⁰	10.22323/1.401.0045

2021¶

Results for 2021

Articles (41)¶

Authors	Title	DOI	Journal
Wilkinson, E. Giovanetti, M. Tegally, H. San, J.E. Lessells, R. Cuadros, D. Martin, D.P. Rasmussen, D.A. Zekri, A.N. Sangare, A.K. Ouedraogo, A.S. Sesay, A.K. Priscilla, A. Kemi, A.S. Olubusuyi, A.M. Oluwapelumi, A.O.O. Hammami, A. Amuri, A.A. Sayed, A. Ouma, A.E.O. Elargoubi, A. Ajayi, N.A. Victoria, A.F. Kazeem, A. George, A. Trotter, A.J. Yahaya, A.A. Keita, A.K. Diallo, A. Kone, A. Souissi, A. Chtourou, A. Gutierrez, A.V. Page, A.J. Vinze, A. Iranzadeh, A. Lambisia, A. Ismail, A. Rosemary, A. Sylverken, A. Femi, A. Ibrahimi, A. Marycelin, B. Oderinde, B.S. Bolajoko, B. Dhaala, B. Herring, B.L. Njanpop-Lafourcade, B.M. Kleinhans, B. McInnis, B. Tegomoh, B. Brook, C. Pratt, C.B. Scheepers, C. Akoua-Koffi, C.G. Agoti, C.N. Peyrefitte, C. Daubenberger, C. Morang'a, C.M. Nokes, D.J. Amoako, D.G. Bugembe, D.L. Park, D. Baker, D. Doolabh, D. Ssemwanga, D. Tshiabuila, D. Bassirou, D. Amuzu, D.S.Y. Goedhals, D. Omuoyo, D.O. Maruapula, D. Foster-Nyarko, E. Lusamaki, E.K. Simulundu, E. Ong'era, E.M. Ngabana, E.N. Shumba, E. El Fahime, E. Lokilo, E. Mukantwari, E. Philomena, E. Belarbi, E. Simon-Loriere, E. Anoh, E.A. Leendertz, F. Ajili, F. Enoch, F.O. Wasfi, F. Abdelmoula, F. Mosha, F.S. Takawira, F.T. Derrar, F. Bouzid, F. Onikepe, F. Adeola, F. Muyembe, F.M. Tanser, F. Dratibi, F.A. Mbunsu, G.K. Thilliez, G. Kay, G.L. Githinji, G. van Zyl, G. Awandare, G.A. Schubert, G. Maphalala, G.P. Ranaivoson, H.C. Lemriss, H. Anise, H. Abe, H. Karray, H.H. Nansumba, H. Elgahzaly, H.A. Gumbo, H. Smeti, I. Ayed, I.B. Odia, I. Ben Boubaker, I.B. Gaaloul, I. Gazy, I. Mudau, I. Ssewanyana, I. Konstantinus, I. LekanaDouk, J.B. Makangara, J.C. Tamfum, J.M. Heraud, J.M. Shaffer, J.G. Giandhari, J. Li, J. Yasuda, J. Mends, J.Q. Kiconco, J. Morobe, J.M. Gyapong, J.O. Okolie, J.C. Kayiwa, J.T. Edwards, J.A. Gyamfi, J. Farah, J. Nakaseegu, J. Ngoi, J.M. Namulondo, J. Andeko, J.C. Lutwama, J.J. O'Grady, J. Siddle, K. Adeyemi, K.T. Tumedi, K.A. Said, K.M. Hae-Young, K. Duedu, K.O. Belyamani, L. Fki-Berrajah, L. Singh, L. Martins, L.O. Tyers, L. Ramuth, M. Mastouri, M. Aouni, M. El Hefnawi, M. Matsheka, M.I. Kebabonye, M. Diop, M. Turki, M. Paye, M. Nyaga, M.M. Mareka, M. Damaris, M.M. Mburu, M.W. Mpina, M. Nwando, M. Owusu, M. Wiley, M.R. Youtchou, M.T. Ayekaba, M.O. Abouelhoda, M. Seadawy, M.G. Khalifa, M.K. Sekhele, M. Ouadghiri, M. Diagne, M.M. Mwenda, M. Allam, M. Phan, M.V.T. Abid, N. Touil, N. Rujeni, N. Kharrat, N. Ismael, N. Dia, N. Mabunda, N. Hsiao, N.Y. Silochi, N.B. Nsenga, N. Gumede, N. Mulder, N. Ndodo, N. Razanajatovo, N.H. Iguosadolo, N. Judith, O. Kingsley, O.C. Sylvanus, O. Peter, O. Femi, O. Idowu, O. Testimony, O. Chukwuma, O.E. Ogah, O.E. Onwuamah, C.K. Cyril, O. Faye, O. Tomori, O. Ondoa, P. Combe, P. Semanda, P. Oluniyi, P.E. Arnaldo, P. Quashie, P.K. Dussart, P. Bester, P.A. Mbala, P.K. Ayivor-Djanie, R. Njouom, R. Phillips, R.O. Gorman, R. Kingsley, R.A. Carr, R.A.A. El Kabbaj, S. Gargouri, S. Masmoudi, S. Sankhe, S. Lawal, S.B. Kassim, S. Trabelsi, S. Metha, S. Kammoun, S. Lemriss, S. Agwa, S.H.A. Calvignac-Spencer, S. Schaffner, S.F. Doumbia, S. Mandanda, S.M. Aryeetey, S. Ahmed, S.S. Elhamoumi, S. Andriamandimby, S. Tope, S. Lekana-Douki, S. Prosolek, S. Ouangraoua, S. Mundeke, S.A. Rudder, S. Panji, S. Pillay, S. Engelbrecht, S. Nabadda, S. Behillil, S. Budiaki, S.L. van der Werf, S. Mashe, T. Aanniz, T. Mohale, T. Le-Viet, T. Schindler, T. Anyaneji, U.J. Chinedu, U. Ramphal, U. Jessica, U. George, U. Fonseca, V. Enouf, V. Gorova, V. Roshdy, W.H. Ampofo, W.K. Preiser, W. Choga, W.T. Bediako, Y. Naidoo, Y. Butera, Y. de Laurent, Z.R. Sall, A.A. Rebai, A. von Gottberg, A. Kouriba, B. Williamson, C. Bridges, D.J. Chikwe, I. Bhiman, J.N. Mine, M. Cotten, M. Moyo, S. Gaseitsiwe, S. Saasa, N. Sabeti, P.C. Kaleebu, P. Tebeje, Y.K. Tessema, S.K. Happi, C. Nkengasong, J. de Oliveira, T.	A year of genomic surveillance reveals how the SARS-CoV-2 pandemic unfolded in Africa ²⁰¹	10.1126/science.abj4336	Science
Valverde, A. Cason, E.D. Gómez-Arias, A.	Pollution shapes the microbial communities in river water and sediments from the Olifants River catchment, South Africa ²⁰²	10.1007/s00203-020-02035-2	Archives of Microbiology
Rasebotsa, S. Uwimama, J. Mogotsi, M.T. Rakau, K. Magagula, N.B. Seheri, M.L. Mwenda, J.M. Mphahlele, M.J. Sabiu, S. Mihigo, R. Mutesa, L. Nyaga, M.M.	Whole-Genome Analyses Identifies Multiple Reassortant Rotavirus Strains in Rwanda Post-Vaccine Introduction ²⁰³	10.3390/v13010095	Viruses
Rasebotsa, S. Uwimana, J. Mogotsi, M.T. Rakau, K. Magagula, N.B. Seheri, M.L. Mwenda, J.M. Mphahlele, M.J. Sabiu, S. Mihigo, R. Mutesa, L. Nyaga, M.M.	Whole-Genome Analyses Identifies Multiple Reassortant Rotavirus Strains in Rwanda Post-Vaccine Introduction ²⁰⁴	10.3390/v13010095	Viruses
G.T. Pambuka T.R. Kinge S. Ghosh E.D. Cason Nyaga, M.M. M. Gryzenhout	Baseline Data of the Fungal Phytobiome of Three Sorghum (Sorghum bicolor) Cultivars in South Africa using Targeted Environmental Sequencing ²⁰⁵	10.3390/jof7110978	Journal of Fungi
Pambuka, G.T. Kinge, T.R. Ghosh, S. Cason, E.D. Nyaga, M.M. Gryzenhout, M.	Baseline Data of the Fungal Phytobiome of Three Sorghum (Sorghum bicolor) Cultivars in South Africa using Targeted Environmental Sequencing ²⁰⁶	10.3390/jof7110978	Journal of Fungi
Ng, W.H. Tipih, T. Makoah, N.A. Vermeulen, J.-G. Goedhals, D. Sempa, J.B. Burt, F.J. Taylor, A. Mahalingam, S.	Comorbidities in SARS-CoV-2 Patients: a Systematic Review and Meta-Analysis ²⁰⁷	10.1128/mBio.03647-20	mBio
Mveme, C.D.D. Nya, F.T. Ejuh, G.W. Malloum, A. Conradie, J. Ndjaka, J.M.B.	DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine ²⁰⁸	10.1007/s00894-021-04827-9	Journal of Molecular Modeling
Mtshali, Z. von Eschwege, K.G. Conradie, J.	Electrochemical study of the Mn(II/III) oxidation of tris(polypyridine)manganese(II) complexes ²⁰⁹	10.1016/j.electacta.2021.138965	Electrochimica Acta
Morphis, M van Staden, J.A. du Raan, H Ljungberg, M	Evaluation of Iodine-123 and Iodine-131 SPECT activity quantification: a Monte Carlo study ²¹⁰	10.1186/s40658-021-00407-1	EJNMMI Physics (https://ejnmmiphys.springeropen.com/)
Morphis, M van Staden, J.A. du Raan, H Ljungberg, M	Validation of a SIMIND Monte Carlo modelled gamma camera for Iodine-123 and Iodine-131 imaging ²¹¹	10.1016/j.heliyon.2021.e07196	Heliyon
Morphis, M van Staden, J.A. du Raan, H Ljungberg, M	Modelling of energy-dependent spectral resolution for SPECT Monte Carlo simulations using SIMIND ²¹²	10.1016/j.heliyon.2021.e06097	Heliyon
Mateyise, N.G.S. Ghosh, S. Gryzenhout, M. Chiyindiko, E. Conradie, M.M. Langner, E.H.G. Conradie, J.	Synthesis, characterization, DFT and biological activity of oligothiophene β-diketone and Cu-complexes ²¹³	10.1016/j.poly.2021.115290	Polyhedron
Mateyise, N.G.S. Conradie, J. Conradie, M.M.	Synthesis, characterization, electrochemistry, DFT and kinetic study of the oligothiophene-containing complex [Rh((C4H3S-C4H2S)COCHCOCF3)(CO)(PPh3)] ²¹⁴	10.1016/j.poly.2021.115095	Polyhedron
Mateyise, N.G.S. Conradie, J. Conradie, M.M.	Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes -- Importance of dispersion correction ²¹⁵	10.1016/j.dib.2021.106929	Data in Brief
Maritz, E.C.M. Maritz, J.M. Salehi, M	A Travelling Wave-Based Fault Location Strategy Using the Concepts of Metric Dimension and Vertex Covers in a Graph ²¹⁶	10.1109/ACCESS.2021.3129736	IEEE
Maringa, W.M. Simwaka, J. Mwangi, P.N. Mpabalwani, E.M. Mwenda, J.M. Mphahlele, M.J. Seheri, M.L. Nyaga, M.M.	Whole Genome Analysis of Human Rotaviruses Reveals Single Gene Reassortant Rotavirus Strains in Zambia ²¹⁷	10.3390/v13091872	Viruses
Malloum, A. Conradie, J.	Free energy and enthalpy data of neutral and protonated clusters in the solvent phase ²¹⁸	10.1016/j.dib.2021.107144	Data in Brief
Malloum, A. Conradie, J.	Accurate binding energies of ammonia clusters and benchmarking of hybrid DFT functionals ²¹⁹	10.1016/j.comptc.2021.113236	Computational and Theoretical Chemistry
Malloum, A. Conradie, J.	Structures of water clusters in the solvent phase and relative stability compared to gas phase ²²⁰	10.1016/j.poly.2020.114856	Polyhedron
Malloum, A. Conradie, J.	Solvation free energy of the proton in acetonitrile ²²¹	10.1016/j.molliq.2021.116032	Journal of Molecular Liquids
Malloum, A. Fifen, J.J. Conradie, J.	Determination of the absolute solvation free energy and enthalpy of the proton in solutions ²²²	10.1016/j.molliq.2020.114919	Journal of Molecular Liquids
Malloum, A. Conradie, J.	Proton transfer free energy and enthalpy from water to methanol ²²³	10.1016/j.comptc.2021.113189	Computational and Theoretical Chemistry
Makoah, N.A. Tipih, T. Litabe, M.M. Brink, M. Sempa, J.B. Goedhals, D. Burt, F.J.	A systematic review and meta-analysis of the sensitivity of antibody tests for the laboratory confirmation of COVID-19 ²²⁴	10.2217/fvl-2021-0211	Future Virology
Kabé, C. Nya, F.T. Ejuh, G.W. Malloum, A. Conradie, J. Ndjaka, J.M.B.	Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes with phenalenyl radical ²²⁵	10.1007/s11224-020-01670-1	Structural Chemistry
Joubert, M.M. van Eeden, D. du Plessis, F.C.P.	The relation between XR-QA2 and RT-QA2 GafchromicTM film optical density and absorbed dose in water produced by radionuclides ²²⁶	10.1088/2057-1976/abe7c3	Biomedical Physics & Engineering Express
Ghosh, A. Conradie, J.	The Dog That Didn't Bark: A New Interpretation of Hypsoporphyrin Spectra and the Question of Hypsocorroles ²²⁷	10.1021/acs.jpca.1c08425	Journal of Physical Chemistry
Fourie, R. Cason, E.D. Albertyn, J. Pohl, C.H.	Transcriptional response of Candida albicans to Pseudomonas aeruginosa in a polymicrobial biofilm ²²⁸	10.1093/g3journal/jkab042	G3 Genes:Genomes:Genetics
Foadin, C.S.T. Nya, F.T. Malloum, A. Conradie, J.	Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet ²²⁹	10.1016/j.jmgm.2021.108075	Journal of Molecular Graphics and Modelling
van Eeden, D. du Plessis, F.C.P.	Could a virtual bowtie filter improve image quality? A breast simulation study ²³⁰	10.1080/21681163.2020.1852601	Computer Methods in Biomechanics and Biomedical Engineering: Imaging & Visualization
A. de los Rios I. Garrido-Benavent A. Limón E.D. Cason G. Maggs-Killing D. Cowan A. Valverde	Novel lichen-dominated hypolithic communities in the Namib Desert ²³¹	10.1007/s00248-021-01812-w	Microbial Ecology
Curtis, C. Astashkin, A.V. Conradie, J. Ghosh, A. Tomat, E.	Ligand-Centered Triplet Diradical Supported by a Binuclear Palladium(II) Dipyrrindione ²³²	10.1021/acs.inorgchem.1c01691	Inorganic Chemistry
Conradie, J. Wamser, C.C. Ghosh, A.	Understanding Hyperporphyrin Spectra: TDDFT Calculations on Diprotonated Tetrakis(p-aminophenyl)porphyrin ²³³	10.1021/acs.jpca.1c06621	Journal of Physical Chemistry
Conradie, M.M. Langner, E.H.G. Conradie, J.	DFT data to relate calculated LUMO energy with experimental reduction potentials of Cu(II)-β-diketonato complexes ²³⁴	10.1016/j.dib.2021.107331	Data in Brief
Chiyindiko, E. Conradie, J.	An electrochemical and computational chemistry study of substituted benzophenones ²³⁵	10.1016/j.electacta.2021.137894	Electrochimica Acta
Braband, H. Benz, M. Spingler, B. Conradie, J. Alberto, R. Ghosh, A.	RETURN TO ISSUEPREVARTICLENEXT Relativity as a Synthesis Design Principle: A Comparative Study of [3 + 2] Cycloaddition of Technetium(VII) and Rhenium(VII) Trioxo Complexes with Olefins ²³⁶	10.1021/acs.inorgchem.1c00995	Inorganic Chemistry
Boukar, O. Fifen, J.J. Nsangou, M. Ghalila, H. Conradie, J.	Structures and relative stability of hydrated ferrous ion clusters and temperature effects ²³⁷	10.1039/D1NJ01849C	New Journal of Chemistry
Vazquez-Lima, H. Conradie, J. Johansen, M.A.L. Martinsen, S.R. Alemayehu, A.B. Ghosh, A.	Heavy-element--ligand covalence: ligand noninnocence in molybdenum and tungsten Viking-helmet Corroles ²³⁸	10.1039/D1DT01970H	Dalton Transactions
Alemayehu, A.B. McCormick McPherson, L. Conradie, J. Ghosh, A.	Rhenium Corrole Dimers: Electrochemical Insights into the Nature of the Metal--Metal Quadruple Bond ²³⁹	10.1021/acs.inorgchem.1c00986	Inorganic Chemistry
Adeniyi, A.A. Landman, M. Conradie, J.	Mo Fischer carbene complexes: A DFT study on the prediction of redox potentials ²⁴⁰	10.1149/1945-7111/ac0a28	Journal of the Electrochemical Society
Adeniyi, A.A. Conradie, J.	Exploring substituents and solvent effects on the reduction potential and molecular properties of five derivatives of hydroxybenzophenone (HBP) with their possible conformations and isomers ²⁴¹	10.1007/s11224-020-01685-8	Structural Chemistry

Doctorate (5)¶

Authors	Title	School
Rothmann, C.	Solid state fermentation of Acacia mellifera using mushrooms for value addition to animal feed ²⁴²	University of the Free State
G.T. Pambuka	Characterization of the fungal microbiome of a cereal-legume intercrop system using Illumina sequencing ²⁴³	University of the Free State
Morphis, M.	Accuracy of patient-specific dosimetry using hybrid planar-SPECT/CT imaging ²⁴⁴	University of the Free State
de Wit, H.	PhD Degree ²⁴⁵	University of the Free State
Chen, J-A.	Scoping and quantification study of emerging contaminants in the Free State: effects on microbial diversity ²⁴⁶	University of the Free State

Masters (5)¶

Authors	Title	School
Matu, A.	MSc Degree - A comparative metagenomic study reveals variations of microbial compostion and functionality associated to iron availability in oligotrophic scalding springs of South Africa ²⁴⁷	University of the Free State
Mateyise, N.G.S.	MSc Degree - Synthesis, Kinetic and Computational Chemistry of Rhodium Oligothiophene Systems ²⁴⁸	University of the Free State
Letseku, V.	MSc Degree - Crop water productivity, applied water productivity and economic decision making ²⁴⁹	University of the Free State
Dhlamini, K.S.	MSc Degree - Computational study of carbon monoxide reactivity when adsorbed on a stepped Au(221) surface and interacting with water and oxygen species. ²⁵⁰	University of the Free State
Bisshoff, B	MSc Degree ²⁵¹	University of the Free State

Honours and Miscellaneous (1)¶

Authors	Title	DOI	School
Mogashoa, M	Hons Degree - The study of the three dimensional organization of calix[4]arenes ²⁵²		University of the Free State

Conferences and Proceedings (13)¶

Authors	Title	DOI	Event
van Staden, C.	Journey to the structural optimisation of gold(I) complexes to investigate the experimental manipulation potential of aurophilic interactions by ligand design ²⁵³		Material Science and Beyond
van Staden, C.	Development of the T-angle as a solid state cone angle for the quantification of the steric bulk in bis(diphenylphosphino)amine gold(I) complexes ²⁵⁴		SACI National Young Chemist Symposium
L.L. Carroll L. Moskaleva	Studying the wet and dry CO oxidation of nanoporous Au using static DFT Computations ²⁵⁵		SACI YCS2021 National Conference Online
L.L. Carroll L. Moskaleva	Studying the wet and dry CO oxidation of nanoporous Au using static DFT Computations ²⁵⁶		International Conference on Theoretical Aspects of Catalysis (ICTAC)
L.L. Carroll L. Moskaleva	Studying the wet and dry CO oxidation of nanoporous Au using static DFT Computations and AIMD simulations ²⁵⁷		CHPC National Conference Online
L.L. Carroll L. Moskaleva	Studying the wet and dry CO oxidation of nanoporous Au using static DFT Computations ²⁵⁸		FreeStatePhyChem Symposium
Morphis, M	SAAPMB congress ²⁵⁹
Morphis, M	UFS Faculty Research Forum ²⁶⁰
Madzime, S.T. Meintjes, P.P.J. van Heerden, D.H.J. Singh, K.K. Buckley, D.A.H. Woudt, P.A.	The detection of pulsed emission at the spin period of the white dwarf in AE Aquarii in MeerKAT and Fermi-LAT data ²⁶¹	10.22323/1.401.0046
Madzime, S.T. Meintjes, P.P.J. Singh, K.K. van Heerden, D.H.J.	Search for gamma-ray emission from the nova-like variable AE Aquarii using the Fermi-LAT Pass 8 data Archive ²⁶²	10.22323/1.371.0051	https://pos.sissa.it/cgi-bin/reader/conf.cgi?confid=371
Kaplan, Q Meintjes, P.P.J. Singh, K.K. van Heerden, D.H.J.	Search for gamma-ray emission from the white dwarf pulsar system AR Sco using the Pass 8 Fermi-LAT data ²⁶³	10.22323/1.371.0049	https://pos.sissa.it/cgi-bin/reader/conf.cgi?confid=371
du Plooy, D van Soelen, B	Gamma-gamma absorption in gamma-ray binary systems ²⁶⁴	10.22323/1.371.0054	https://pos.sissa.it/cgi-bin/reader/conf.cgi?confid=371
Bisschoff, B van Soelen, B Meintjes, P.P.J. Singh, K.K.	Probing the strength of the intergalactic magnetic field through high-energy gamma ray observations and modelling of hard and non-variable blazar sources ²⁶⁵	10.22323/1.371.0048	https://pos.sissa.it/cgi-bin/reader/conf.cgi?confid=371

2020¶

Results for 2020

Articles (57)¶

Authors	Title	DOI	Journal
Zhao, Z. Heideman, N. Bester, P.A. Jordaan, A. Hofmeyr, M.D.	Climatic and topographic changes since the Miocene influenced the diversification and biogeography of the tent tortoise (Psammobates tentorius) species complex in Southern Africa ²⁶⁶	10.1186/s12862-020-01717-1	BMC Evolutionary Biology
Vermeulen, M. Cason, E.D. Swart, W.J.	The rhizobiome of herbaceous plants in Clovelly and Sterkspruit soils of the Stevenson--Hamilton supersite ²⁶⁷	10.4102/koedoe.v62i2.1596	Koedoe
van Staden, C. H.G. Visser M. Schutte-Smith	Die manipulasie van goud(I) interaksies deur die variasie van fosforgebaseerde ligande ²⁶⁸	10.36303/SATNT.2020.39.1.834	South African Journal of Science and Technology
van der Westhuizen, D. von Eschwege, K.G. Conradie, J.	Electrochemistry of Os bipyridyl and phenanthroline complexes, comparison with Ru and Fe. Electroanalysis ²⁶⁹	10.1002/elan.202060300	Electroanalysis
Truscott, J.C. Kama, D.V. Visser, H.G. Conradie, J.	Synthesis, Structure and DFT study of novel Ga(III) complexes containing a tetradentate ligand ²⁷⁰	10.1016/j.molstruc.2019.127334	Journal of Molecular Structure
Thomas, K.E. Conradie, J. Beavers, C.M. Ghosh, A.	Free-Base Porphyrins with Localized NH Protons. Can Substituents Alone Stabilize the Elusive Cis Tautomer ²⁷¹	10.1039/d0ob00452a	Organic & Biomolecular Chemistry
Thomas, K.E. Desbois, N. Conradie, J. Teat, S.J. Gros, C.P. Ghosh, A.	Gold Dipyrrin-Bisphenolates: A Combined Experimental and DFT Study of Metal-Ligand Interactions ²⁷²	10.1039/C9RA09228E	RSC Advances
Swarts, P.J. Conradie, J.	Synthesis, Spectroscopy, Electrochemistry and DFT of Electron-Rich Ferrocenylsubphthalocyanines ²⁷³	10.3390/molecules25112575	Molecules
Swarts, P.J. Conradie, J.	Redox and Photophysical Properties of Four Subphthalocyanines Containing Ferrocenylcarboxylic Acid as Axial Ligands ²⁷⁴	10.1021/acs.inorgchem.0c00150	Inorganic Chemistry
Swarts, P.J. Conradie, J.	Solvent and Substituent Effect on Electrochemistry of Ferrocenylcarboxylic Acid, Journal of Electroanalytical Chemistry ²⁷⁵	10.1016/j.jelechem.2020.114164	Journal of Electroanalytical Chemistry
Swarts, P.J. Conradie, J.	Electrochemical behaviour of chloro- and hydroxy-subphthalocyanines ²⁷⁶	10.1016/j.electacta.2019.135165	Electrochimica Acta
Singh, K.K. Meintjes, P.P.J. Bisschoff, B Ramamonjisoa, F.A. van Soelen, B	Gamma-ray and optical properties of the flat spectrum radio quasar 3C 279 flare in June 2015 ²⁷⁷	10.1016/j.jheap.2020.02.007	Journal of High Energy Astrophysics
Rasebotsa, S. Mwangi, P.N. Mogotsi, M.T. Sabiu, S. Magagula, N.B. Rakau, K. Uwimana, J. Mutesa, L. Muganga, N. Murenzi, D. Tuyisenge, L. Jaimes, J. Esona, M.D. Bowen, M.D. Mphahlele, M.J. Seheri, M.L. Mwenda, J.M. Nyaga, M.M.	Whole genome and in-silico analyses of G1P[8] rotavirus strains from pre- and post-vaccination periods in Rwanda ²⁷⁸	10.1038/s41598-020-69973-1	Scientific Reports
Nyaga, M.M. Sabiu, S. Ndze, V.N. Dennis, F.E. Jere, K.C.	Report of the 1st African Enteric Viruses Genome Initiative (AEVGI) Data and Bioinformatics Workshop on whole-genome analysis of some African rotavirus strains held in Bloemfontein, South Africa ²⁷⁹	10.1016/j.vaccine.2020.06.010	Vaccines
Naidoo, Y. Valverde, A. Cason, E.D. Pierneef, R.E. Cowan, D.	A clinically important, plasmid-borne antibiotic resistance gene (β-lactamase TEM-116) present in desert soils ²⁸⁰	10.1016/j.scitotenv.2020.137497	Science of The Total Environment
Mwangi, P.N. Mogotsi, M.T. Rasebotsa, S.P. Seheri, M.L. Mphahlele, M.J. Ndze, V.N. Dennis, F.E. Jere, K.C. Nyaga, M.M.	Uncovering the First Atypical DS-1-like G1P[8] Rotavirus Strains That Circulated during Pre-Rotavirus Vaccine Introduction Era in South Africa ²⁸¹	10.3390/pathogens9050391	Pathogens
Mwangi, P.A. Mogotsi, M.T. Seheri, M.L. Mphahlele, M.J. Peenze, I Esona, M.D. Kumwenda, B. Steele, A.D. Kirkwood, C.D. Ndze, V.N. Dennis, F.E. Jere, K.C. Nyaga, M.M.	Whole Genome In-Silico Analysis of South African G1P[8] Rotavirus Strains before and after Vaccine Introduction over a Period of 14 Years ²⁸²	10.3390/vaccines8040609	Vaccines
Mwangi, P.N. Mogotsi, M.T. Seheri, M.L. Mphahlele, M.J. Peenze, I. Esona, M.D. Kumwenda, B. Steele, A.D. Kirkwood, C.D. Ndze, V.N. Dennis, F.E. Jere, K.C. Nyaga, M.M.	Whole Genome In-Silico Analysis of South African G1P[8] Rotavirus Strains before and after Vaccine Introduction over a Period of 14 Years ²⁸³	10.3390/vaccines8040609	Vaccines
Muller, F.M.A. Conradie, J. von Eschwege, K.G.	Synthesis, DFT and kinetic studies of chromic S-Methyldithizone ²⁸⁴	10.1016/j.poly.2020.114386	Polyhedron
Muller, F.A.M. Conradie, J. von Eschwege, K.G.	Conformational preference of nitroformazans: a computational study ²⁸⁵	10.1016/j.molstruc.2019.127463	Journal of Molecular Structure
Mosha, N.R. Aluko, O.S. Todd, J. Machekano, R. Young, T.	Analytical methods used in estimating the prevalence of HIV/AIDS from demographic and cross-sectional surveys with missing data: a systematic review ²⁸⁶	10.1186/s12874-020-00944-w	BMC Medical Research Methodology
Mogotsi, M.T. Nwangi, P.N. Bester, P.A. Mphahlele, M.J. Seheri, M.L. O'Neill, H.G. Nyaga, M.M.	Metagenomic Analysis of the Enteric RNA Virome of Infants from the Oukasie Clinic, North West Province, South Africa, Reveals Diverse Eukaryotic Viruses ²⁸⁷	10.3390/v12111260	Viruses
Maringa, W.M. Mwangi, P.A. Simwaka, J Mpabalwani, E.M. Mwenda, J.M. Peenze, I Esona, M.D. Mphahlele, M.J. Seheri, M.L. Nyaga, M.M.	Molecular Characterisation of a Rare Reassortant Porcine-Like G5P[6] Rotavirus Strain Detected in an Unvaccinated Child in Kasama, Zambia ²⁸⁸	10.3390/pathogens9080663	Pathogens
Maringa, W.M. Mwangi, P.N. Simwaka, J. Mpabalwani, E.M. Mwenda, J.M. Peenze, I. Esona, M.D. Mphahlele, M.J. Seheri, M.L. Nyaga, M.M.	Molecular Characterisation of a Rare Reassortant Porcine-Like G5P[6] Rotavirus Strain Detected in an Unvaccinated Child in Kasama, Zambia ²⁸⁹	10.3390/pathogens9080663	Pathogens
Malloum, A. Conradie, J.	Global and local minima of protonated acetonitrile clusters ²⁹⁰	10.1039/d0nj03389h	New Journal of Chemistry
Malloum, A. Conradie, J.	Proton transfer free energy and enthalpy data from water to ammonia, water to acetonitrile and ammonia to acetonitrile ²⁹¹	10.1016/j.dib.2020.106354	Data in Brief
Malloum, A. Fifen, J.J. Conradie, J.	Exploration of the potential energy surfaces of small ethanol clusters ²⁹²	10.1039/D0CP01393E	Physical Chemistry Chemical Physics
Malloum, A. Fifen, J.J. Conradie, J.	Theoretical infrared spectrum of the ethanol hexamer ²⁹³	10.1002/qua.26234	Journal of Quantum Chemistry
Malloum, A. Fifen, J.J. Conradie, J.	Binding energies and isomer distribution of neutral acetonitrile clusters ²⁹⁴	10.1002/qua.26222	Journal of Quantum Chemistry
Malloum, A. Fifen, J.J. Conradie, J.	Large-Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia ²⁹⁵	10.1002/jcc.26071	Journal of Computational Chemistry
Malloum, A. Conradie, J.	Water-ammonia and water-acetonitrile proton transfer free energy ²⁹⁶	10.1016/j.molliq.2020.114300	Journal of Molecular Liquids
Malloum, A. Conradie, J.	Solvent effects on the structures of the neutral ammonia clusters ²⁹⁷	10.1016/j.comptc.2020.113042	Computational and Theoretical Chemistry
Lailulo, Y. Kitenge, M.K. Jaffer, S. Aluko, O. Nyasulu, P.S.	Factors associated with antiretroviral treatment failure among people living with HIV on antiretroviral therapy in resource-poor settings: a systematic review and metaanalysis ²⁹⁸	10.1186/s13643-020-01524-1	Systematic Reviews
Kuloyo, O. Fourie, R. Cason, E.D. Albertyn, J Pohl, C.H.	Transcriptome Analyses of Candida albicans Biofilms, Exposed to Arachidonic Acid and Fluconazole, Indicates Potential Drug Targets ²⁹⁹	10.1534/g3.120.401340	G3 Genes:Genomes:Genetics
Hough, M.A. Conradie, J. Strange, R.W. Antonyuk, S.V. Eady, R.R. Ghosh, A. Hasnain, S.S.	Nature of the copper-nitrosyl intermediates of copper nitrite reductases during catalysis ³⁰⁰	10.1039/D0SC04797J	Chemical Science
Gryzenhout, M. Cason, E.D. Vermeulen, M. Kloppers, G.A.E. Bailey, B. Ghosh, S.	Fungal community structure variability between the root rhizosphere and endosphere in a granite catena system in Kruger National Park, South Africa. ³⁰¹	10.4102/koedoe.v62i2.1597	Koedoe
Gostynski, R. van Rooyen, P.H. Conradie, J.	X-ray diffraction and QTAIM calculations of the non-covalent intermolecular fluorine-fluorine interactions in [MnIII(trifluoroacetylacetonato)3] ³⁰²	10.1016/j.molstruc.2019.127119	Journal of Molecular Structure
Foadin, C.S.T. Nya, F.T. Ejuh, G.W. Malloum, A. Conradie, J. Ndjaka, J.M.B.	DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group --COOH ³⁰³	10.1007/s00894-020-04592-1	Journal of Molecular Modeling
de Wit, H. Vallet, A. Brutscher, B. du Preez, L.L. Koorsen, G.	Raw nuclear magnetic resonance data of human linker histone H1x, lacking the C-terminal domain (NGH1x), and trajectory data of nanosecond molecular dynamics simulations of GH1x- and NGH1x-chromatosomes ³⁰⁴	10.1016/j.dib.2020.105865	Data in Brief
de Wit, H. Koorsen, G.	Docking data of selected human linker histone variants to the nucleosome ³⁰⁵	10.1016/j.dib.2020.105580	Data in Brief
Da-yang, T.E. Fifen, J.J. Malloum, A. Lahmar, S. Nsangou, M. Conradie, J.	Structures of the solvated copper(ii) ion in ammonia at various temperatures ³⁰⁶	10.1039/C9NJ05169D	New Journal of Chemistry
Conradie, M.M.	Data of the rhodium(triphenylphosphine)carbonyl-2,4-dioxo-3-pentyl-4-hydroxybenzoate plus iodomethane oxidative addition and follow-up reactions ³⁰⁷	10.1016/j.dib.2020.106253	Data in Brief
Conradie, M.M.	Rhodium(triphenylphosphine)carbonyl-2,4-dioxo-3-pentyl-4-decanyloxybenzoate: A DFT study of oxidative addition and methyl migration ³⁰⁸	10.1016/j.ica.2020.119954	Inorganica Chimica Acta
Conradie, J.	Computational DFT data related to the redox behaviour of tris(β-diketonato)ruthenium(III) compounds ³⁰⁹	10.1016/j.dib.2020.105617	Data in Brief
Conradie, J.	Redox behaviour of [Ru(β-diketonato)3] compounds ³¹⁰	10.1016/j.electacta.2020.135801	Electrochimica Acta
Conradie, J.	Tris(β-ketoiminato)ruthenium(III) -- Structural and electronic data of the neutral, oxidized and reduced forms ³¹¹	10.1016/j.dib.2019.104833	Data in Brief
Coetzer, W.G. Coetzee, L.M. Cason, E.D.	A Preliminary Assessment of Skin Microbiome Diversity of Zebrafish (Danio rerio): South African Pet Shop Fish ³¹²	10.1007/s12088-020-00900-8	Indian Journal of Microbiology
Cason, E.D. Mahlomaholo, B.J. Taole, M.M. Abong, G.O. Vermeulen, J-G. deSmidt, O. Vermeulen, M. Steyn, L. Valverde, A. Viljoen, B.	Bacterial and fungal dynamics during the fermentation process of Sesotho, a traditional beer of Southern Africa ³¹³	10.3389/fmicb.2020.01451	Frontiers in Microbiology
Adeniyi, A.A. Conradie, J. Yoshimura, R.F.M. Nishinari, K. Lawal, O.S.	Enhancing the loading and swelling capacity of cellulose crystal through difunctional and multifunctional epoxy crosslinkers and the effects on the elasticity and plasticity: A computational study ³¹⁴	10.1016/j.molstruc.2020.129436	Journal of Molecular Structure
Adeniyi, A.A. Conradie, J.	Cyclic Voltammetric and DFT Analysis of the Reduction of Manganese(III) Complexes with 2-Hydroxybenzophenones ³¹⁵	10.1002/elan.202060362	Electroanalysis
Adeniyi, A.A. Ngake, T.L. Conradie, J.	Cyclic Voltammetric Study of 2-hydroxybenzophenone (HBP) derivatives and the correspondent change in the orbital energy levels in different solvents ³¹⁶	10.1002/elan.202060163	Electroanalysis
Adeniyi, A.A. Akintayo, C.O. Akintayo, E.T. Conradie, J.	The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media ³¹⁷	10.1007/s00894-020-04574-3	Journal of Molecular Modeling
Adeniyi, A.A. von Stein, P-F.X. Bosman, G.W. Steenkamp, C.M. Chiweshe, T. von Eschwege, K.G. Conradie, J.	Probing ultrafast reaction mechanisms of photo-excited dithizone through transient absorption spectroscopy and computational CASSCF studies ³¹⁸	10.1364/JOSAB.399082	Journal of the Optical Society of America
Adeniyi, A.A. Akintayo, C.O. Akintayo, E.T. Conradie, J.	The conformational search, the stability, fragment interaction and resistance to acidic attack of epoxyl-polyurethanes in different solvent media ³¹⁹	10.1007/s11224-019-01470-2	Structural Chemistry
Adeniyi, A.A. Conradie, J.	A Theoretical investigation of the fragments interaction, non-linear optical and electronic properties of tris(-diketonato)iron(III) complexes ³²⁰	10.1007/s11224-019-01388-9	Structural Chemistry
Ade, N van Eeden, D. du Plessis, F.C.P.	Characterization of Nylon-12 as a water-equivalent solid phantom material for dosimetric measurements in therapeutic photon and electron beams ³²¹	10.1016/j.apradiso.2019.108919	Applied Radiation and Isotopes
Acho, S.N. Stofile, C. Moller, M. Morphis, M.	Verification and optimisation of preselected exposure parameters in screening mammography: a central composite design methodology ³²²	10.1093/rpd/ncz291	Radiation Protection Dosimetry

Doctorate (2)¶

Authors	Title	DOI	School
Ojo, A.O.	Biodegradation of chloroethenes under microaerophilic conditions ³²³		University of the Free State
du Preez, L.L.	PhD Degree - The structure and position of the histone terminal domains as a function of linker histone variants and post-translational modifications - A molecular dynamics study ³²⁴		University of the Free State

Masters (6)¶

Authors	Title	School
van Staden, C.	MSc Degree - Manipulation of aurophilic interactions of Au(I) PNP complexes by design ³²⁵	University of the Free State
van der Westhuizen, D.	MSc Degree - Electronic properties of ruthenium and osmium charge transfer complexes -- a combined experimental and theoretical approach ³²⁶	University of the Free State
van der Walt, E.	MSc Degree - Analysing the potential of the African elephant gut microbiome for biogas optimization ³²⁷	University of the Free State
Truscott, J.C.	MSc Degree - Development of substituted 8-hydroxyquinoline containing Hf and Zr electroluminescent devices ³²⁸	University of the Free State
Swarts, P.	PhD Degree - Synthetic, electrochemical, spectroscopic and computational aspects of ferrocene derivatives coordinated to subphthalocyanines ³²⁹	University of the Free State
Muller, F.	MSc Degree - DFT study of Nitroformazans and Dithizones ³³⁰	University of the Free State

Conferences and Proceedings (8)¶

Authors	Title	DOI	Event
van der Westhuizen, I.P. van Soelen, B Meintjes, P.P.J.	Emission modelling of hydrodynamic AGN jet simulations ³³¹	10.1017/S1743921318008050	Perseus in Sicily: From Black Hole to Cluster Outskirts
C. Van Staden L. Moskaleva R.E. Kroon D.V. Kama M. Schutte-Smith H.G. Visser	Luminescent Au(I) Complexes with potential application for chemosensing and pollution treatment. ³³²		The South African Chemical Institute Young Chemists Symposium
C. Van Staden D. V. Kama L. Moskaleva R. E. Kroon M. Schutte-Smith H.G. Visser	The Manipulation of Aurophilic Interactions by Altering Phosphorous Based Ligand Systems ³³³		ISXB-4 Virtual: 4th International Symposium on Halogen Bonding
O. Olaniyan L. Moskaleva	Characterization of thermal properties of graphene and hexagonal boron nitride composite with alternating boron nitride and carbon chains: a first principles study ³³⁴		FreeStatePhyChem-2020 Symposium Online
K. S. Dhlamini L. Moskaleva	Computational study of carbon monoxide reactivity when adsorbed on a stepped Au(221) surface and interacting with water and oxygen species ³³⁵		CHPC National Conference
K. S. Dhlamini L. Moskaleva	Computational study of carbon monoxide reactivity when adsorbed on a stepped Au(221) surface and interacting with water and oxygen species ³³⁶		The South African Chemical Institute Young Chemists Symposium
K. S. Dhlamini L. Moskaleva	Computational study of carbon monoxide reactivity when adsorbed on a stepped Au(221) surface and interacting with water and oxygen species ³³⁷		The South African Chemical Institute Young Chemists Symposium
K. S. Dhlamini L. Moskaleva	Computational study of carbon monoxide reactivity when adsorbed on a stepped Au(221) surface and interacting with water and oxygen species ³³⁸		FreeStatePhyChem-2020 Symposium Online

2019¶

Results for 2019

Articles (39)¶

Authors	Title	DOI	Journal
Zhao, Z. Heideman, N. Grobler, P. Jordaan, A. Bester, P.A. Hofmeyr, M.D.	Unraveling the diversification and systematic puzzle of the highly polymorphic Psammobates tentorius (Bell, 1828) complex (Reptilia: Testudinidae) through phylogenetic analyses and species delimitation approaches ³³⁹	10.1111/jzs.12338	Journal of Zoological Systematics and Evolutionary Research
van der Westhuizen, D. von Eschwege, K.G. Conradie, J.	Electrochemical data of polypyridine complexes of Ru(II) ³⁴⁰	10.1016/j.dib.2019.104759	Data in Brief
van der Westhuizen, D. von Eschwege, K.G. Conradie, J.	Electrochemistry and spectroscopy of substituted [Ru(phen)3]2+ and [Ru(bpy)3]2+ complexes ³⁴¹	10.1016/j.electacta.2019.07.051	Electrochimica Acta
van der Westhuizen, I.P. van Soelen, B Meintjes, P.P.J. Beall, J.H.	Using synchrotron emission modelling of relativistic hydrodynamic jet simulations to study the FR I/FR II dichotomy of active galactic nuclei radio jets ³⁴²	10.1093/mnras/stz734	Monthly Notices of the Royal Astronomical Society
van den Berg, F.T. Makoah, N.A. Ali, S.A. Scott, T.A. Mapengo, R.E. Mutsvunguma, L.Z. Mkhize, N.N. Lambson, B.E. Kgagudi, P.D. Crowther, C. Abdool Karim, S.S. Balazs, A.B. Weinberg, M.S. Ely, A. Arbuthnot, P.B. Morris, L.	AAV-Mediated Expression of Broadly Neutralizing and Vaccine-like Antibodies Targeting the HIV-1 Envelope V2 Region ³⁴³	10.1016/j.omtm.2019.06.002	Molecular Therapy Methods & Clinical Development
Truscott, J.C. Conradie, J. Swart H.C. Duvenhage, M.-M. Visser, H.G.	Synthesis, Crystal Structures, Photoluminescence, Electrochemistry and DFT study of Ga(III) and Al(III) complexes containing a novel tetradentate Schiff-base ligand ³⁴⁴	10.1107/S2053229619008805	Acta Crystallographica
Tay, A.C.T. Frogley, B.J. Ware, D.C. Conradie, J. Ghosh, A. Brothers, P.J.	Tetrahedral Pegs in Square Holes: Stereochemistry of Diboron Porphyrazines and Phthalocyanines ³⁴⁵	10.1002/anie.201810704	Angewandte Chemie
Singh, K.K. Bisschoff, B van Soelen, B Tolamatti, A Marais, J.P. Meintjes, P.P.J.	Long-term multiwavelength view of the blazar 1ES 1218+304 ³⁴⁶	10.1093/mnras/stz2521	Monthly Notices of the Royal Astronomical Society
Shaw, W. Strauss, L.J. van Eck, A.	A seamless solution for image-guided adaptive radiotherapy verification and dose summation ³⁴⁷	10.4102/sajo.v3i0.90	South African Journal of Oncology
Shan, W. Desbois, N. Pacquelet, S. Brandès, S. Conradie, J. Ghosh, A. Gros, C.P. Kadish, K.M.	Ligand Noninnocence in Cobalt Dipyrrin-Bisphenols: Spectroscopic, Electrochemical and Theoretical Insights Indicating an Emerging Analogy with Corroles ³⁴⁸	10.1021/acs.inorgchem.8b03006	Inorganic Chemistry
Ngake, T.L. Potgieter, J.H. Conradie, J.	Tris(β-ketoiminato)ruthenium(III) complexes: Electrochemical and computational chemistry study ³⁴⁹	10.1016/j.electacta.2019.134635	Electrochimica Acta
Ngake, T.L. Potgieter, J.H. Conradie, J.	Electrochemical behaviour of amino substituted β-amino α,β-unsaturated ketones: A computational chemistry and experimental study ³⁵⁰	10.1016/j.electacta.2018.11.144	Electrochimica Acta
Malloum, A. Fifen, J.J. Dhaouadi, Z. Engo S.G.N. Conradie, J.	Structures of Neutral Water Clusters, (H2O)2-30: Results From New DFT Functionals ³⁵¹	10.1039/C9NJ01659G	New Journal of Chemistry
Malloum, A. Fifen, J.J. Conradie, J.	Exploration of the Potential Energy Surface of the Ethanol Hexamer ³⁵²	10.1063/1.5085843	Journal of Chemical Physics
T.R. Kinge E.D. Cason A. Valverde Nyaga, M.M. M. Gryzenhout	Endophytic seed mycobiome of six sorghum (Sorghum bicolor) cultivars from commercial seedlots using an Illumina sequencing approach ³⁵³	10.5943/mycosphere/10/1/16	Mycosphere
Ghosh, A. Conradie, J.	Stereochemistry of Transition-Metal Dinitrosyl Complexes. A Molecular Orbital Rationale for the Attracto and Repulso Conformations ³⁵⁴	10.1021/acs.inorgchem.9b00266	Inorganic Chemistry
Ferreira, H. Conradie, M.M. Conradie, J.	Electrochemical and electronic properties of a series of substituted polypyridine ligands and their Co(II) complexes ³⁵⁵	10.1016/j.ica.2018.10.020	Inorganica Chimica Acta
van Eeden, D. O'Reilly, F.H.J. du Plessis, F.C.P.	Set-up error validation with EPID images: Measurements vs Egs_cbct simulation ³⁵⁶	10.1016/j.rpor.2019.09.013	Reports of Practical Oncology & Radiotherapy
van Eeden, D. du Plessis, F.C.P.	Multi-Energy Computed Tomography Breast Imaging with Monte Carlo Simulations Contrast-to-Noise-Based Image Weighting ³⁵⁷	10.4103/jmp.JMP_48_18	Journal of Medical Physics
Conradie, J. Ghosh, A.	A Theoretical Search for the Highest Valence States of the Coinage Metals. Roentgenium Heptafluoride May Exist ³⁵⁸	10.1021/acs.inorgchem.9b01139	Inorganic Chemistry
Conradie, J.	Density functional theory calculated data of different electronic states and bond stretch isomers of tris(trifluoroacetylacetonato)-manganese(III) ³⁵⁹	10.1016/j.dib.2019.104758	Data in Brief
Conradie, J. Mateyise, N.G.S. Conradie, M.M.	Reduksiepotensiaal van β-diketone: Die effek van elektronskenkende, aromatiese en estersubstituentgroepe ³⁶⁰	10.36303/SATNT.2019.38.1.727	Tydskrif vir Natuurwetenskap en Tegnologie
Conradie, J.	Bis(acetylacetonato)copper(II) -- structural and electronic data of the neutral, oxidized and reduced forms ³⁶¹	10.1016/j.dib.2019.104511	Data in Brief
Conradie, J. Brothers, P.J. Ghosh, A.	Main Group Element Isophlorin Complexes Revisited: The Question of a Subvalent Central Atom ³⁶²	10.1021/acs.inorgchem.9b00201	Inorganic Chemistry
Conradie, J. Foroutan-Nejad, C. Ghosh, A.	Norcorrole as an Example of a Delocalized, Antiaromatic System ³⁶³	10.1038/s41598-019-39972-y	Scientific Reports
Conradie, J.	Jahn-Teller effect in high spin d4 and d9 octahedral metal-complexes ³⁶⁴	10.1016/j.ica.2018.10.040	Inorganica Chimica Acta
Conradie, J. Conradie, M.M. Mtshali, Z. van der Westhuizen, D. Tawfiq, K. Al-Jeboori, M. Coles, S.J. Wilson, C. Potgieter, J.H.	Synthesis, characterisation and electrochemistry of eight Fe coordination compounds containing substituted 2-(1-(4-R-phenyl-1H-1,2,3-triazol-4-yl)pyridine ligands, R = CH3, OCH3, COOH, F, Cl, CN, H and CF3 ³⁶⁵	10.1016/j.ica.2018.09.056	Inorganica Chimica Acta
Chiyindiko, E. Malan, F.P. Langner, E.H.G. Conradie, J.	Conformational study of [Cu(CF3COCHCO(C4H3X))2] (X = O or S), a combined experimental and DFT study ³⁶⁶	10.1016/j.molstruc.2019.126916	Journal of Molecular Structure
Caulfield, K.P. Conradie, J. Arman, H.D. Ghosh, A. Tonzetich, Z.J.	Iron(II) Corrole Anions ³⁶⁷	10.1021/acs.inorgchem.9b02209	Inorganic Chemistry
E.D. Cason J-G. Vermeulen W.J. Müller E. van Heerden	Aerobic and anaerobic enrichment cultures highlight the pivotal role of facultative anaerobes in soil hydrocarbon degradation ³⁶⁸	10.1080/10934529.2018.1558902	Journal of Environmental Science and Health
Buitendach, B.E. Conradie, J. Malan, F.P. Niemantsverdriet, J.W. Swarts, J.C.	Synthesis, spectroscopy and electrochemistry in relation to DFT computed energies of ferrocene- and ruthenocene-containing -diketonatoiridium(III) heteroleptic complexes. Structure of [(2-2-pyridylphenyl)2Ir(RcCOCHCOCH3] ³⁶⁹	10.3390/molecules24213923	Molecules
Boukar, O. Fifen, J.J. Malloum, A. Dhaouadi, Z. Ghalila, H. Conradie, J.	Structures of solvated ferrous ion clusters in ammonia and spin-crossover at various temperatures ³⁷⁰	10.1039/C9NJ02462J	New Journal of Chemistry
Bester, P.A. de Vries, A. Riekert, S.J.P.K. Steegen, K. van Zyl, G. Goedhals, D.	PhyloPi: An affordable, purpose built phylogenetic pipeline for the HIV drug resistance testing facility ³⁷¹	10.1371/journal.pone.0213241	PloS ONE
Adeniyi, A.A. Conradie, J.	Substituent and isomeric effects on the reduction and oxidation potential of tris(β-diketonato)Mn(III) derivatives: DFT and MESP analysis ³⁷²	10.36303/SATNT.2019.38.1.728	Tydskrif vir Natuurwetenskap en Tegnologie
Adeniyi, A.A. Conradie, J.	Electronic effect of β-diketonato ligands on the redox potential of fac and mer tris(β-diketonato) iron(III) complexes: A density functional theory study and molecular electrostatic potential analysis ³⁷³	10.1002/qua.26036	Journal of Quantum Chemistry
Adeniyi, A.A. Conradie, J.	Computational insight into the anticholinesterase activities and electronic properties of physostigmine analogues ³⁷⁴	10.4155/fmc-2018-0421	Future Medicinal Chemistry
Adeniyi, A.A. Conradie, J.	Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds ³⁷⁵	10.1007/s00894-019-3946-2	Journal of Molecular Modeling
Adeniyi, A.A. Conradie, J.	Influence of substituents on the reduction potential and pKa values of β-diketones tautomers: A theoretical study ³⁷⁶	10.1016/j.electacta.2018.12.030	Electrochimica Acta
Ade, N van Eeden, D. du Plessis, F.C.P.	Dose Shadowing and Prosthesis Involvement for Megavoltage Photon In vivo Diode Dosimetry ³⁷⁷	10.4103/jmp.JMP_59_19	Journal of Medical Physics

Masters (5)¶

Authors	Title	School
Ngake, T.L.	MSc Degree - Synthesis, characterization, computational- and electrochemistry of Ru complexes containing bidentate ligands ³⁷⁸	University of the Free State
Madzime, S	MSc Degree ³⁷⁹	University of the Free State
Kaplan, Q	MSc Degree ³⁸⁰	University of the Free State
Ferreira, H.	PhD Degree - Density functional theory calculations and electrochemistry of octahedral M(L,L'-BID)3 complexes, L and L' = N and/or O and M = selected transition metals ³⁸¹	University of the Free State
Chiyindiko, E.	MSc Degree - Synthesis, characterization, computational- and electrochemistry of Cu complexes containing bidentate ligands ³⁸²	University of the Free State

Honours and Miscellaneous (2)¶

Authors	Title	DOI	School
Shai, T	Hons Degree - Grubbs 1st generation olefin metathesis using computational method ³⁸³		University of the Free State
Bezuidenhut, K	Hons Degree - CO Oxidation on Various (111) Coinage Metals ³⁸⁴		University of the Free State

Conferences and Proceedings (4)¶

Authors	Title	DOI	Event
van Staden, C.	Die manipulasie van goud(I) interaksies deur die variasie van fosforgebaseerde ligande ³⁸⁵		Negentiende Jaarlikse Studentesimposium in die Natuurwetenskappe
van der Westhuizen, I.P. van Soelen, B Böttcher, M Meintjes, P.P.J.	Applying Monte Carlo methods to model multi-wavelength emission of RMHD jet simulations ³⁸⁶	10.22323/1.358.0811	36th International Cosmic Ray Conference (ICRC2019)
Singh, K.K. Kaplan, Q Meintjes, P.P.J. Ramamonjisoa, F.A. van Heerden, D.H.J. van der Westhuizen, I.P.	Results form the long-term Fermi-LAT observations of the white dwarf binary pulsar AR Scorpii ³⁸⁷	10.22323/1.358.0602	36th International Cosmic Ray Conference (ICRC2019)
Meintjes, P.P.J. Kaplan, Q Singh, K.K. van Heerden, D.H.J. Ramamonjisoa, F.A.	White Dwarf Pulsars as Possible Gamma-Ray Sources ³⁸⁸	10.22323/1.338.0037

2018¶

Results for 2018

Doctorate (1)¶

Authors	Title	DOI	School
Castelyn, H.D.	Molecular and cellular analysis of adult plant resistance in wheat to Puccinia graminis f. sp. tritici. ³⁸⁹	http://hdl.handle.net/11660/9642	University of the Free State

2017¶

Results for 2017

Doctorate (1)¶

Authors	Title	DOI	School
van Eeden, D.	Feasibility of tissue differentiation with multi-energy computed tomography: a Monte Carlo breast phantom study ³⁹⁰	http://hdl.handle.net/11660/7736	University of the Free State

2016¶

Results for 2016

Articles (1)¶

Authors	Title	DOI	Journal
van Eeden, D. du Plessis, F.C.P.	O55. Feasibility of tissue differentiation with multi-energy computed tomography: A Monte Carlo study ³⁹¹	10.1016/j.ejmp.2016.07.063	European Journal of Medical Physics

2015¶

Results for 2015

Articles (1)¶

Authors	Title	DOI	Journal
D. van Eeden van Eeden, D. du Plessis, F.C.P.	Computed tomography simulation to be used in EGSnrc Monte Carlo simulations [@2015d.-van-eeden-van-eeden00]	10.1016/j.ejmp.2015.07.136	European Journal of Medical Physics

Masters (1)¶

Authors	Title	DOI	School
Blomerus, J.M.	MSc Degree ³⁹²		University of the Free State

2014¶

Results for 2014

Masters (1)¶

Authors	Title	DOI	School
van Eeden, D.	Development of a particle source model for a synergy linear accelerator to be used in Monte Carlo radiation dose calculations for cancer therapy ³⁹³	http://hdl.handle.net/11660/2082	University of the Free State

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A.E. Ogunbayo, M.T. Mogotsi, H. Sondlane, S. Sabiu, and M.M. Nyaga. Metagenomics characterization of respiratory viral rna pathogens in children under five years with severe acute respiratory infection in the free state, south africa. Journal of Medical Virology, 95(5):e28753, April 2023. doi:10.1002/jmv.28753. ↩
P.N. Mwangi, R.L. Potgieter, J. Simwaka, E.M. Mpabalwani, J.M. Mwenda, M.T. Mogotsi, N. Magagula, M.D. Esona, A.D. Steele, M.L. Seheri, and M.M. Nyaga. Genomic analysis of g2p[4] group a rotaviruses in zambia reveals positive selection in amino acid site 7 of viral protein 3. Viruses, 15(2):501, February 2023. doi:10.3390/v15020501. ↩
P.N. Mwangi, R.L. Potgieter, J. Uwimana, L. Mutesa, N. Muganga, D. Murenzi, L. Tusiyenge, J.M. Mwenda, M.T. Mogotsi, K. Rakau, M.D. Esona, A.D. Steele, M.L. Seheri, and M.M. Nyaga. The evolution of post-vaccine g8p[4] group a rotavirus strains in rwanda; notable variance at the neutralization epitope sites. Pathogens, 12(5):658, April 2023. doi:10.3390/pathogens12050658. ↩
Z. Mtshali and J. Conradie. Tris(polypyridine)nickel(ii) complexes: synthesis, dft and electrochemistry. Inorganica Chimica Acta, May 2023. doi:10.1016/j.ica.2023.121422. ↩
E. Mounra, A. Malloum, J.J. Fifen, and J. Conradie. Adsorption of some cationic dyes onto two models of graphene oxide. Journal of Molecular Modeling, November 2023. doi:10.1007/s00894-023-05761-8. ↩
K.M. Moloantoa, Z.P. Khetsha, G.E.B. Kana, M.M. Maleke, E. van Heerden, J.C. Castillo, and E.D. Cason. Metagenomic assessment of nitrate-contaminated mine wastewaters and optimization of complete denitrification by indigenous enriched bacteria. Front. Environ. Sci., March 2023. URL: https://www.frontiersin.org/articles/10.3389/fenvs.2023.1148872/full, doi:10.3389/fenvs.2023.1148872. ↩
K. Moloantoa, Z. Khetsha, M. Mochane, J. Unuofin, A. Atangana, E.D. Cason, E. van Heerden, and J.C. Castillo. Evaluating the effects of ph and temperature on sulphate-reducing bacteria and modelling of their effects in stirred bioreactors. Environmental Pollutants and Bioavailability, September 2023. URL: https://www.tandfonline.com/doi/full/10.1080/26395940.2023.2257388, doi:10.1080/26395940.2023.2257388. ↩
P.P.J. Meintjes, S.T. Madzime, Q Kaplan, and D.H.J. van Heerden. Spun-up rotation-powered magnetized white dwarfs in close binaries as possible gamma-ray sources: signatures of pulsed modulation from ae aquarii and ar scorpii in fermi-lat data. Galaxies, January 2023. doi:10.3390/galaxies11010014. ↩
N.G.S. Mateyise, M.M. Conradie, and J. Conradie. Electronic effect of substituent groups on the oxidation and reduction of bis(2,2′:6′,2″-terpyridine)ruthenium. Journal of Electroanalytical Chemistry, October 2023. doi:10.1016/j.jelechem.2023.117807. ↩
F. Manjate, E.D. João, P.M. Mwangi, P. Chirinda, M. Mogotsi, A. Messa Jr., M. Garrine, D. Vubil, N. Nobela, T. Nhampossa, S. Acácio, J.E. Tate, U. Parashar, G. Weldegebriel, J.M. Mwenda, P.L. Alonso, C. Cunha, M.M. Nyaga, and I. Mandomando. Genomic characterization of rotavirus g3p[8] strain in vaccinated children, reveals possible reassortment events between human and animal strains in manhiça district, mozambique. Frontiers in Microbiology, June 2023. doi:10.3389/fmicb.2023.1193094. ↩
F. Manjate, E.D. João, P. Mwangi, P. Chirinda, M. Mogotsi, A. Jr Messa, M. Garrine, D. Vubil, N. Nobela, T. Nhampossa, S. Acácio, J.E. Tate, U. Parashar, G. Weldegebriel, J.M. Mwenda, P.L. Alonso, C. Cunha, M.M. Nyaga, and I. Mandomando. Genomic characterization of the rotavirus g3p[8] strain in vaccinated children, reveals possible reassortment events between human and animal strains in manhiça district, mozambique. Frontiers in Microbiology, June 2023. doi:10.3389/fmicb.2023.1193094. ↩
A. Malloum and J. Conradie. Structures of dmso clusters and quantum cluster equilibrium (qce). Journal of Molecular Graphics and Modelling, January 2024. doi:10.1016/j.jmgm.2023.108661. ↩
A. Malloum, K.A. Adegoke, J.O. Ighalo, J. Conradie, C.R. Ohoro, J.F. Amaku, K.O. Oyedotun, N.W. Maxakato, K.G. Akpomie, E.S. Okeke, and C. Olisah. Computational methods for adsorption study in wastewater treatment. Journal of Molecular Liquids, November 2023. doi:10.1016/j.molliq.2023.123008. ↩
A. Malloum and J. Conradie. Adsorption free energy of phenol onto coronene: solvent and temperature effects. Journal of Molecular Graphics and Modelling, January 2023. doi:10.1016/j.jmgm.2022.108375. ↩
A. Malloum and J. Conradie. Dft benchmarking for adsorption energy in wastewater treatment. Molecular Physics, July 2023. doi:10.1080/00268976.2023.2241919. ↩
A. Malloum and J. Conradie. Solvation of manganese(iii) ion in water and in ammonia. The Journal of Physical Chemistry A, 127(5):1103–1111, January 2023. doi:10.1021/acs.jpca.2c05913. ↩
A. Malloum, Z. Dhaouadi, and J. Conradie. Quantum cluster equilibrium prediction of liquid ethanol. Journal of Molecular Liquids, October 2023. doi:10.1016/j.molliq.2023.122562. ↩
B.B. Kooverjee, P. Soma, M.A. van der Nest, M.M. Scholtz, and F.W. Neser. Copy number variation discovery in south african nguni-sired and bonsmara-sired crossbred cattle. Animals, 13(15):2513, August 2023. doi:10.3390/ani13152513. ↩
M.K. Kitenge, G. Fatti, I. Eshun-Wilson, O. Aluko, and P. Nyasulu. Prevalence and trends of advanced hiv disease among antiretroviral therapy-naïve and antiretroviral therapy-experienced patients in south africa between 2010-2021: a systematic review and meta-analysis. BMC Infectious Diseases, August 2023. doi:10.1186/s12879-023-08521-4. ↩
Ł. Kielesiński, F.F. Summa, J. Conradie, H.C. Honig, A. Friedman, G. Monaco, L. Elbaz, A. Ghosh, and D.T. Gryko. Nonaromatic naphthocorroles. Chemical Communications, 59:5439–5442, April 2023. doi:10.1039/D3CC01083J. ↩
E.C.Y. Khokho, F.T. Nya, A. Malloum, and J. Conradie. Comparative study of electronic, optoelectronic, optical, and thermodynamic properties of two ovalene molecules and their derivatives functionalized with potassium and chlorine atoms. Polymer Bulletin, 80:9531–9567, September 2023. doi:10.1007/s00289-022-04525-3. ↩
G.M.D. Kenfack, F.T. Nya, M.A. Bouba, A. Malloum, and J. Conradie. Journal of molecular modeling. 29, December 2023. doi:10.1007/s00894-022-05384-5. ↩
K.C. Jere, I. Chibwe, D. Chaima, W. Kasambala, C. Mhango, J. Bitilinyu-Bangoh, B. Mvula, W. Kipandula, A.W. Kamng'ona, A.D. Steele, A. Chauma-Mwale, D. Hungerford, M. Kagoli, M.M. Nyaga, Q. Dube, N. French, N.A. Cunliffe, C.L. Msefula, and C. Chaguza. Draft genomes of aeromonas caviae from patients with cholera-like illness during the 2022–2023 cholera outbreak in malawi. Microbiology Resource Announcements, 12(10):e00580–23, October 2023. doi:10.1128/MRA.00580-23. ↩
B. Grové, J.J. Bezuidenthout, and N. Matthews. Farm-level hydroeconomic analysis of alternative water tariff charges using a hybrid solution method. Water Resources Management, 37(12):4679–4692, August 2023. doi:10.1007/s11269-023-03569-y. ↩
L.R. Gorjão and J.M. Maritz. The stochastic nature of power-grid frequency in south africa. Journal of Physics: Complexity, February 2023. doi:10.1088/2632-072X/acb629. ↩
A. Ghosh and J. Conradie. A theoretical search for stable terminal carbides. Organometallics, 42(23):3366–3369, November 2023. doi:10.1021/acs.organomet.3c00363. ↩
A. Ghosh and J. Conradie. Theoretical photoelectron spectroscopy of low-valent carbon species: a ∼6 ev range of ionization potentials among carbenes, ylides, and carbodiphosphoranes. ACS Organic & Inorganic Au, 3(2):92–95, December 2023. doi:10.1021/acsorginorgau.2c00045. ↩
A. Ghosh and J. Conradie. B12 and f430 models: metal- versus ligand-centered redox in cobalt and nickel tetradehydrocorrin derivatives. Journal of Inorganic Biochemistry, June 2023. doi:10.1016/j.jinorgbio.2023.112199. ↩
M.C. Enebe and M. Erasmus. Symbiosis—a perspective on the effects of host traits and environmental parameters in arbuscular mycorrhizal fungal richness, colonization and ecological functions. Agriculture, September 2023. URL: https://www.mdpi.com/2077-0472/13/10/1899, doi:10.3390/agriculture13101899. ↩
M.C. Enebe and M. Erasmus. Susceptibility and plant immune control - a case of mycorrhizal strategy for plant colonization, symbiosis, and plant immune suppression. Frontiers in Microbiology, July 2023. URL: https://www.frontiersin.org/journals/microbiology/articles/10.3389/fmicb.2023.1178258/full, doi:10.3389/fmicb.2023.1178258. ↩
M.C. Enebe and M. Erasmus. Vermicomposting technology - a perspective on vermicompost production technologies, limitations and prospects. Journal of Environmental Management, November 2023. URL: https://www.sciencedirect.com/science/article/pii/S0301479723013737, doi:10.1016/j.jenvman.2023.118585. ↩
M.C. Enebe and M. M. Erasmus. Mediators of biomass transformation – a focus on the enzyme composition of the vermicomposting process. Environmental Challenges, August 2023. doi:10.1016/j.envc.2023.100732. ↩
L.-M. de Klerk, M. Kramer, B. Pieterse, K.A. Smith, A. van Tiddens, A. Jansen, and O. Aluko. Empathy and associated influencing factors in occupational therapy students: a cross-sectional study. South African Journal of Occupational Therapy, August 2023. doi:10.17159/2310-3833/2023/vol53n2a4. ↩
T.E. Da-yang, J.J. Fifen, M. Nsangou, and J. Conradie. Potential energy surfaces of the cu2+(meoh)n=1-8 clusters in solution phase. Results in Chemistry, December 2023. doi:10.1016/j.rechem.2023.101168. ↩
J. Conradie. Jahn-teller distortion in bis(terpyridine)nickel(iii) – elongation or compression? Results in Chemistry, December 2023. doi:10.1016/j.rechem.2023.101191. ↩
J. Conradie. Dft study of uv–vis-properties of thiophene-containing cu(β-diketonato)2 – application for dssc. Journal of Molecular Graphics and Modelling, June 2023. doi:10.1016/j.jmgm.2023.108459. ↩
J. Conradie. Bis(1,10-phenanthroline)copper: tddft and “reactivity descriptors - experimental reduction potentials” relationship data. Chemical Data Collections, April 2023. doi:10.1016/j.cdc.2023.101005. ↩
J. Conradie and E. Erasmus. Cobalt complexes with multi-dentate n-donor ligands: redox, x-ray photoelectron spectroscopic and theoretical study. Results in Chemistry, January 2023. doi:10.1016/j.rechem.2023.100818. ↩
J. Conradie. Reduction potential of benzophenones, hydroxyphenones and bis(2-hydroxyphenone)copper molecules. Electrochimica Acta, March 2023. doi:10.1016/j.electacta.2023.141931. ↩
E. Chiyindiko, E.H.G. Langner, and J. Conradie. Dft and electrochemical study on some iron(iii) complexes with 2-hydroxybenzophenones. Inorganica Chimica Acta, May 2023. doi:10.1016/j.ica.2023.121445. ↩
Niladri Chakraborty, Chun Fai Lui, and Ahmed Maged. A distribution-free change-point monitoring scheme in high-dimensional settings with application to industrial image surveillance. Communications in Statistics - Simulation and Computation, April 2023. URL: https://doi.org/10.1080/03610918.2023.2202371, doi:10.1080/03610918.2023.2202371. ↩
J.C. Castillo, J. Alom, A. Gomez-Arias, S. Cebekhulu, A. Matu, E.D. Cason, and A. Valverde. Bacterial communities shift and influence in an acid mine drainage treatment using barium carbonate disperse alkaline substrate system. Science of The Total Environment, August 2023. URL: https://www.sciencedirect.com/science/article/pii/S0048969723021459?via%3Dihub, doi:10.1016/j.scitotenv.2023.163526. ↩
F.O. Balogun, R.A. Abdulsalam, A.O. Ojo, E.D. Cason, and S. Sabiu. Chemical characterization and metagenomic identification of endophytic microbiome from south african sunflower (helianthus annus) seeds. Microorganisms, April 2023. URL: https://www.mdpi.com/2076-2607/11/4/988, doi:10.3390/microorganisms11040988. ↩
E. Athanasopoulos and J. Conradie. Substituent effect on the oxidation and reduction of electronically altered iron(ii)-terpyridine derivatives – dft study. Inorganica Chimica Acta, September 2023. doi:10.1016/j.ica.2023.121599. ↩
A.B. Alemayehu, M.J. Abernathy, J. Conradie, R. Sarangi, and A. Ghosh. Rhenium biscorrole sandwich compounds: xas evidence for a new coordination motif. Inorganic Chemistry, 62(22):8467–8471, May 2023. doi:10.1021/acs.inorgchem.3c00632. ↩
S.N. Acho, J. Tsoka-Gwegweni, C. Stofile, K. Banda, T. Theron, and V. Struwig. Influence of radiation dose reduction gloves on exposure parameters, entrance dose rates and eye doses of interventionalists during mobile c-arm fluoroscopic procedures: a phantom study. Radiography, 29(3):539–545, May 2023. doi:10.1016/j.radi.2023.02.024. ↩
R.A. Abdulsalam, O.A. Ijabadeniyi, E.D. Cason, and S. Sabiu. Characterization of microbial diversity of two tomato cultivars through targeted next-generation sequencing 16s rrna and its techniques. Microorganisms, September 2023. URL: https://www.mdpi.com/2076-2607/11/9/2337, doi:10.3390/microorganisms11092337. ↩
J.C. Aschenbrenner. PhD Degree - Addressing the limitations of self-sufficient cytochrome P450 monooxygenases. PhD thesis, University of the Free State, 2023. ↩
P. Naidoo. Msc degree - transcriptome sequencing and digital expression analyses of flower morphogenesis genes in clivia miniata. Master's thesis, University of the Free State, 2023. URL: http://hdl.handle.net/11660/12295. ↩
Z. Mtshali. Msc degree - synthesis, electrochemistry and dft of polypyridine complexes of mn and ni. Master's thesis, University of the Free State, 2023. ↩
G.A.E. Kloppers. Msc degree - skin microbiome diversity of batrachochytrium dendrobatidis-challenged phofung river frogs (amietia hymenopus) in the drakensberg mountain range. Master's thesis, University of the Free State, 2023. ↩
M.G. Kinghorn. Msc degree - comparison of random regression test-day models for production traits of south african jersey cattle. Master's thesis, University of the Free State, 2023. ↩
E. Chiyindiko. Phd degree - synthesis, electrochemistry and dft study of benzophenones, hydroxybenzophenones and their cu complexes. Master's thesis, University of the Free State, 2023. ↩
J.J. Bezuidenhout. Msc degree - an economic analysis of volumetric- and area-based water tariff changes in vanderkloof. Master's thesis, University of the Free State, 2023. ↩
J. Alom. Msc degree - characterisation of bacterial colonisation and diversity in a passive chemical system examination. Master's thesis, University of the Free State, 2023. ↩
D Thole. Hons degree - can metal substitution be computationally predicted in metalloenzymes? case study of 3kon-co(ii) human carbonic anhydrase. 2023. ↩
S. Suter. Hons degree. 2023. ↩
B Makgalane. Hons degree - can the metal substitution be computationally predicted in metalloenzymes? case study of 6qwx lysozyme. 2023. ↩
K Harejane. Hons degree - a theoretical investigation using dft and tddft of the phosphorescence characteristics of bis(2-bis(diphenylphosphino)-di-gold(i) complexes. 2023. ↩
European Metallurgical Conference, editor. Indium and Gallium Extraction using Ionic Liquids: Experimental and Theoretical Study, volume 2, GDMB Verlag, July 2023. URL: https://research.aalto.fi/en/publications/indium-and-gallium-extraction-using-ionic-liquids-experimental-an-2. ↩
Unveiling earth's hidden resources: High-resolution satellite surveys in arid lands to decode groundwater dynamics along dolerite dikes, American Geophysical Union, December 2023. ↩
Computational modelling of a prototypical photocatalyst: a zeolite encapsulated TiO2-supported Cu5 cluster, Chem4Energy Conference, April 2023. ↩
Computational modelling of a prototypical photocatalyst: a zeolite encapsulated TiO2-supported Cu5 cluster, 44th South African Chemical Institute (SACI) National Convention, January 2023. ↩
A Comprehensive Theoretical Investigation of Selected Low-Temperature Hydrocarbon Combustion Reactions, Joint Workshop of the Department of Chemistry, University of the Free State (UFS), South Africa, and the Institute of Materials Chemistry, Vienna, Austria, June 2023. ↩
First-principles based evaluation of rate constants for R + O2 reactions with R = ethyl, isopropyl, isobutyl, t-butyl and neopentyl, 44th South African Chemical Institute (SACI) National Convention, January 2023. ↩
Self-organization, Restructuring and Reactivity: Computational Modelling of Catalysis on Nanoporous Gold using AIMD Simulations, 17th International Congress of Quantum Chemistry (ICQC), July 2023. ↩
Computational Modelling of Catalysis on Nanoporous Gold: Studying the Self-Organization of Oxygen Atoms, Surface Restructuring and Reactivity with AIMD Simulations, Joint Workshop of the Department of Chemistry, University of the Free State (UFS), South Africa, and the Institute of Materials Chemistry, Vienna, Austria, June 2023. ↩
Investigating the catalysis on nanoporous gold surfaces using AIMD simulations: Self-organization, reactivity and restructuring, 4th International Symposium on Nanoporous Materials by Alloy Corrosion, April 2023. ↩
A Python script for evaluating 3D `Tolman cone angle'-based steric descriptors of N-substituents and their modulation of the dimer Au..Au distance, 44th South African Chemical Institute (SACI) National Conference, January 2023. ↩
Investigating the self-organization of oxygen atoms on top of nanoporous gold surfaces with and without the effect of additional adsorbates, 44th South African Chemical Institute (SACI), January 2023. ↩
What Makes Nanoporous Gold a Unique Catalyst? Insights from Modelling Studies of its Surface Chemistry, NITheCS Colloquium, November 2023. ↩
Insight into surface chemistry and catalysis on nanoporous gold from modelling studies, Chem4Energy Conference, April 2023. ↩
R Ruffini and G Vereshchagin, editors. Particle acceleration and high energy emission in the white dwarf binaries AE Aquarii and AR Scorpii, number ISBN #9789811269776, Held online 5-10 July, 2021, July 2023. World Scientific Publishing Co. Pte. Ltd. doi:10.1142/9789811269776_0382. ↩
Physical inference from the temporal analysis of PKS 1510-089 during the 2014 - 2015 multi-wavelength flaring events, December 2023. URL: https://ui.adsabs.harvard.edu/abs/2023heas.confE..53M. ↩
Value of spatial differentiated irrigation informed by dynamic changes in matric and osmotic potential of soil water., African Commission on Irrigation and Drainage (SANCID) Symposium, February 2023. ↩
Genomic characterization of rotavirus G3P[8] strain, reveals possible reassortment events in Manhiça District, Mozambique, 14th International Rotavirus Symposium, March 2023. ↩
Genomic characterization of the rotavirus strain G3P[8] strain in vaccinated children in the District of Manhiça., 1st scientific health days of the province of Maputo, July 2023. ↩
Whole genome characterization of DS1-like rotavirus A strains from symptomatic and asymptomatic infections in Manhiça, Mozambique, 14th African Rotavirus symposium, November 2023. ↩
A search for gamma-ray emission from a sample of highly magnetised white dwarfs using Fermi-LAT data, Provided by the SAO/NASA Astrophysics Data System, December 2023. URL: https://ui.adsabs.harvard.edu/abs/2023heas.confE..55M. ↩
Genetic characterization of the indigenous Sanga cattle of Namibia, Proceedings of 12th World Congress on Genetics Applied to Livestock Production (WCGALP), February 2023. URL: https://www.wageningenacademic.com/doi/book/10.3920/978-90-8686-940-4, doi:10.3920/978-90-8686-940-4_219. ↩
Farm level hydro-economic analysis of alternative water tariff charges using a hybrid solution method, 60th Annual Agricultural Economics Association of South Africa (AEASA) conference, September 2023. ↩
R.F. Veerkamp and Y. de Haas, editors. Preliminary investigation into the association of members of the rumen biome with production traits in Afrikaner cattle, Proceeding of 12th World Congress on Genetics Applied to Livestock Production (WCGALP), February 2023. URL: https://www.wageningenacademic.com/doi/10.3920/978-90-8686-940-4_498, doi:10.3920/978-90-8686-940-4_498. ↩
L.M. Walker, A.R. Shiakolas, R. Venkat, Z.A. Liu, S. Wall, N. Raju, K.A. Pilewski, I. Setliff, A.A. Murji, R. Gillespie, N.A. Makoah, M. Kanekiyo, M. Connors, L. Morris, and I.S. Georgiev. High-throughput b cell epitope determination by next-generation sequencing. Frontiers in Immunology, March 2022. doi:10.3389/fimmu.2022.855772. ↩
K.G. von Eschwege and J. Conradie. Review of dft-simulated and experimental electrochemistry properties of the polypyridyl row-1 mn, fe & co, and group-8 fe, ru and os mlct complexes. Electrochemistry Communications, March 2022. doi:10.1016/j.elecom.2022.107225. ↩
R. Viana, S. Moyo, D.G. Amoako, H. Tegally, C. Scheepers, C.L. Althaus, U.J. Anyaneji, P.A. Bester, M.F. Boni, M. Chand, W.T. Choga, R. Colquhoun, M. Davids, K. Deforche, D. Doolabh, L. du Plessis, S. Engelbrecht, J. Everatt, J. Giandhari, M. Giovanetti, D. Hardie, V. Hill, N.Y. Hsiao, A. Iranzadeh, A. Ismail, C. Joseph, R. Joseph, L. Koopile, S.L. Kosakovsky Pond, M.U.G. Kraemer, L. Kuate-Lere, O. Laguda-Akingba, O. Lesetedi-Mafoko, R.J. Lessells, S. Lockman, A.G. Lucaci, A. Maharaj, B. Mahlangu, T. Maponga, K. Mahlakwane, Z. Makatini, G. Marais, D. Maruapula, K. Masupu, M. Matshaba, S. Mayaphi, N. Mbhele, M.B. Mbulawa, A. Mendes, K. Mlisana, A. Mnguni, T. Mohale, M. Moir, K. Moruisi, M. Mosepele, G. Motsatsi, M.S. Motswaledi, T. Mphoyakgosi, N. Msomi, P.N. Mwangi, Y. Naidoo, N. Ntuli, M.M. Nyaga, L. Olubayo, S. Pillay, B. Radibe, Y. Ramphal, U. Ramphal, J.E. San, L. Scott, R. Shapiro, L. Singh, P. Smith-Lawrence, W. Stevens, A. Strydom, K. Subramoney, N. Tebeila, D. Tshiabuila, J. Tsui, S. van Wyk, S. Weaver, C.K. Wibmer, E. Wilkinson, N. Wolter, A.E. Zarebski, B. Zuze, D. Goedhals, W. Preiser, F. Treurnicht, M. Venter, C. Williamson, O.G. Pybus, J. Bhiman, A. Glass, D.P. Martin, A. Rambaut, S. Gaseitsiwe, A. von Gottberg, and T. de Oliveira. Rapid epidemic expansion of the sars-cov-2 omicron variant in southern africa. Nature, 603:679–686, January 2022. doi:10.1038/s41586-022-04411-y. ↩
B van Soelen, S Mc Keague, D Malyshev, M Chernyakova, N Komin, N Matchett, and I.M. Monageng. Improved binary solution for the gamma-ray binary 1fgl j1018.6-5856. Monthly Notices of the Royal Astronomical Society, 512(1):1078–1085, September 2022. doi:10.1093/mnras/stac1754. ↩
C.J. Trauernicht, D. van Eeden, and F.C.P. du Plessis. Measured, calculated, and egs_brachy i-125 dose distributions in a gold plaque for retinoblastoma treatment. Medical Physics, 49(9):6183–6194, September 2022. doi:10.1002/mp.15845. ↩
H. Tegally, M. Moir, J. Everatt, M. Giovanetti, C. Scheepers, E. Wilkinson, K. Subramoney, H. Tegally, M. Moir, J. Everatt, M. Giovanetti, C. Scheepers, E. Wilkinson, K. Subramoney, Z. Makatini, S. Moyo, D.G. Amoako, C. Baxter, C.L. Althaus, U.J. Anyaneji, D. Kekana, R. Viana, J. Giandhari, R.J. Lessells, T. Maponga, D. Maruapula, W. Choga, M. Matshaba, M.B. Mbulawa, N. Msomi, NGS-SA consortium, Y. Naidoo, S. Pillay, T.J. Sanko, J.E. San, L. Scott, L. Singh, N.A. Magini, P. Smith-Lawrence, W. Stevens, G. Dor, D. Tshiabuila, N. Wolter, W. Preiser, F.K. Treurnicht, M. Venter, G. Chiloane, C. McIntyre, A. O'Toole, C. Ruis, T.P. Peacock, C. Roemer, S.L. Kosakovsky Pond, C. Williamson, O.G. Pybus, J.N. Bhiman, A. Glass, D.P. Martin, B. Jackson, A. Rambaut, O. Laguda-Akingba, S. Gaseitsiwe, A. von Gottberg, and T. de Oliveira. Emergence of sars-cov-2 omicron lineages ba.4 and ba.5 in south africa. Nature Medicine, 28(9):1785–1790, June 2022. doi:10.1038/s41591-022-01911-2. ↩
H. Tegally, J.E. San, M. Cotten, M. Moir, B. Tegomoh, G. Mboowa, D.P. Martin, C. Baxter, A.W. Lambisia, A. Diallo, D.G. Amoako, M.M. Diagne, A. Sisay, A.N. Zekri, A.S. Gueye, A.K. Sangare, A.S. Ouedraogo, A. Sow, A.O. Musa, A.K. Sesay, A.G. Abias, A.I. Elzagheid, A. Lagare, A.S. Kemi, A.E. Abar, A.A. Johnson, A. Fowotade, A.O. Oluwapelumi, A.A. Amuri, A. Juru, A. Kandeil, A. Mostafa, A. Rebai, A. Sayed, A. Kazeem, A. Balde, A. Christoffels, A.J. Trotter, A. Campbell, A.K. Keita, A. Kone, A. Bouzid, A. Souissi, A. Agweyu, A. Naguib, A.V. Gutierrez, A. Nkeshimana, A.J. Page, A. Yadouleton, A. Vinze, A.N. Happi, A. Chouikha, A. Iranzadeh, A. Maharaj, A.L. Batchi-Bouyou, A. Ismail, A.A. Sylverken, A. Goba, A. Femi, A.E. Sijuwola, B. Marycelin, B.L. Salako, B.S. Oderinde, B. Bolajoko, B. Diarra, B.L. Herring, B. Tsofa, B. Lekana-Douki, B. Mvula, B.M. Njanpop-Lafourcade, B.T. Marondera, B.A. Khaireh, B. Kouriba, B. Adu, B. Pool, B. McInnis, C. Brook, C. Williamson, C. Nduwimana, C. Anscombe, C.B. Pratt, C. Scheepers, C.G. Akoua-Koffi, C.N. Agoti, C.M. Mapanguy, C. Loucoubar, C.K. Onwuamah, C. Ihekweazu, C.N. Malaka, C. Peyrefitte, C. Grace, C.E. Omoruyi, C.D. Rafaï, C.M. Morang'a, C. Erameh, D.B. Lule, D.J. Bridges, D. MukadiBamuleka, D. Park, D.A. Rasmussen, D. Baker, D.J. Nokes, D. Ssemwanga, D. Tshiabuila, D.S.Y. Amuzu, D. Goedhals, D.S. Grant, D.O. Omuoyo, D. Maruapula, D.W. Wanjohi, E. FosterNyarko, E.K. Lusamaki, E. Simulundu, E.M. Ong'era, E.N. Ngabana, E.O. Abworo, E. Otieno, E. Shumba, E. Barasa, E.B. Ahmed, E.A. Ahmed, E. Lokilo, E. Mukantwari, E. Philomena, E. Belarbi, E. Simon-Loriere, E.A. Anoh, E. Manuel, F. Leendertz, F.M. Taweh, F. Wasfi, F. Abdelmoula, F.T. Takawira, F. Derrar, F.V. Ajogbasile, F. Treurnicht, F. Onikepe, F. Ntoumi, F.M. Muyembe, F.E.Z. Ragomzingba, F.A. Dratibi, F.A. Iyanu, G.K. Mbunsu, G. Thilliez, G.L. Kay, G.O. Akpede, G.U. van Zyl, G.A. Awandare, G.S. Kpeli, G. Schubert, G.P. Maphalala, H.C. Ranaivoson, H.E. Omunakwe, H. Onywera, H. Abe, H. Karray, H. Nansumba, H. Triki, H.A.A. Kadjo, H. Elgahzaly, H. Gumbo, H. Mathieu, H. Kavunga-Membo, I. Smeti, I.B. Olawoye, I.M.O. Adetifa, I. Odia, I.B. Ben Boubaker, I.A. Mohammad, I. Ssewanyana, I. Wurie, I.S. Konstantinus, J.W.A. Halatoko, J. Ayei, J. Sonoo, J.C. Makangara, J.M. Tamfum, J.M. Heraud, J.G. Shaffer, J. Giandhari, J. Musyoki, J. Nkurunziza, J.N. Uwanibe, J.N. Bhiman, J. Yasuda, J. Morais, J. Kiconco, J.D. Sandi, J. Huddleston, J.K. Odoom, J.M. Morobe, J.O. Gyapong, J.T. Kayiwa, J.C. Okolie, J.S. Xavier, J. Gyamfi, J.F. Wamala, J.H.K. Bonney, J. Nyandwi, J. Everatt, J. Nakaseegu, J.M. Ngoi, J. Namulondo, J.U. Oguzie, J.C. Andeko, J.J. Lutwama, J.J.H. Mogga, J. O'Grady, K.J. Siddle, K. Victoir, K.T. Adeyemi, K.A. Tumedi, K.S. Carvalho, K.S. Mohammed, K. Dellagi, K.G. Musonda, K.O. Duedu, L. Fki-Berrajah, L. Singh, L.M. Kepler, L. Biscornet, L. de Oliveira Martins, L. Chabuka, L. Olubayo, L.D. Ojok, L.L. Deng, L.I. Ochola-Oyier, L. Tyers, M. Mine, M. Ramuth, M. Mastouri, M. ElHefnawi, M. Mbanne, M.I. Matsheka, M. Kebabonye, M. Diop, M. Momoh, M.D.L. Lima Mendonça, M. Venter, M.F. Paye, M. Faye, M.M. Nyaga, M. Mareka, M.M. Damaris, M.W. Mburu, M.G. Mpina, M. Owusu, M.R. Wiley, M.Y. Tatfeng, M.O. Ayekaba, M. Abouelhoda, M.A. Beloufa, M.G. Seadawy, M.K. Khalifa, M.M. Matobo, M. Kane, M. Salou, M.B. Mbulawa, M. Mwenda, M. Allam, M.V.T. Phan, N. Abid, N. Rujeni, N. Abuzaid, N. Ismael, N. Elguindy, N.M. Top, N. Dia, N. Mabunda, N.Y. Hsiao, N.B. Silochi, N.M. Francisco, N. Saasa, N. Bbosa, N. Murunga, N. Gumede, N. Wolter, N. Sitharam, N. Ndodo, N.A. Ajayi, N. Tordo, N. Mbhele, N.H. Razanajatovo, N. Iguosadolo, N. Mba, O.C. Kingsley, O. Sylvanus, O. Femi, O.M. Adewumi, O. Testimony, O.A. Ogunsanya, O. Fakayode, O.E. Ogah, O.E. Oludayo, O. Faye, P. Smith-Lawrence, P. Ondoa, P. Combe, P. Nabisubi, P. Semanda, P.E. Oluniyi, P. Arnaldo, P.K. Quashie, P.O. Okokhere, P. Bejon, P. Dussart, P.A. Bester, P.K. Mbala, P. Kaleebu, P. Abechi, R. El-Shesheny, R. Joseph, R.K. Aziz 7, R.G. Essomba, R. Ayivor-Djanie, R. Njouom, R.O. Phillips, R. Gorman, R.A. Kingsley, R.M.D.E.S.A. Neto Rodrigues, R.A. Audu, R.A.A. Carr, S. Gargouri, S. Masmoudi, S. Bootsma, S. Sankhe, S.I. Mohamed, S. Femi, S. Mhalla, S. Hosch, S.K. Kassim, S. Metha, S. Trabelsi, S.H. Agwa, S.W. Mwangi, S. Doumbia, S. Makiala-Mandanda, S. Aryeetey, S.S. Ahmed, S.M. Ahmed, S. Elhamoumi, S. Moyo, S. Lutucuta, S. Gaseitsiwe, S. Jalloh, S.F. Andriamandimby, S. Oguntope, S. Grayo, S. Lekana-Douki, S. Prosolek, S. Ouangraoua, S. van Wyk, S.F. Schaffner, S. Kanyerezi, S. Ahuka-Mundeke, S. Rudder, S. Pillay, S. Nabadda, S. Behillil, S.L. Budiaki, S. van der Werf, T. Mashe, T. Mohale, T. Le-Viet, T.P. Velavan, T. Schindler, T.G. Maponga, T. Bedford, U.J. Anyaneji, U. Chinedu, U. Ramphal, U.E. George, V. Enouf, V. Nene, V. Gorova, W.H. Roshdy, W.A. Karim, W.K. Ampofo, W. Preiser, W.T. Choga, Y.A. Ahmed, Y. Ramphal, Y. Bediako, Y. Naidoo, Y. Butera, Z.R. de Laurent, Network for Genomic Surveillance in Africa (NGS-Afro), A.E.O. Ouma, A. von Gottberg, G. Githinji, M. Moeti, O. Tomori, P.C. Sabeti, A.A. Sall, S.O. Oyola, Y.K. Tebeje, S.K. Tessema, T. de Oliveira, C. Happi, R. Lessells, J. Nkengasong, and E. Wilkinson. The evolving sars-cov-2 epidemic in africa: insights from rapidly expanding genomic surveillance. Science, September 2022. doi:10.1126/science.abq5358. ↩
H.M. Schutte, R.J. Britto, M Böttcher, B van Soelen, J.P. Marais, A Kaur, A.D. Falcone, D.A.H. Buckley, A.F. Rajoelimanana, and J Cooper. Modeling the spectral energy distributions and spectropolarimetry of blazars-application to 4c+01.02 in 2016-2017. The Astrophysical Journal, February 2022. URL: https://iopscience.iop.org/article/10.3847/1538-4357/ac3cb5, doi:10.3847/1538-4357/ac3cb5. ↩
K. Sahu, S. Angeloni, J. Conradie, M. Villa, M. Nayak, A. Ghosh, P. Ceroni, and S. Kar. Nir-emissive, singlet-oxygen-sensitizing gold tetra(thiocyano)corroles. Dalton Transactions, 35(51):13236–13245, August 2022. doi:10.1039/D2DT01959K. ↩
G.T. Pambuka, T.R. Kinge, S. Ghosh, E.D. Cason, M.M. Nyaga, and M. Gryzenhout. Plant and soil core mycobiomes in a two-year sorghum–legume intercropping system of underutilized crops in south africa. Microorganisms, 10(10):2079, November 2022. doi:10.3390/microorganisms10102079. ↩
A.E. Ogunbayo, M.T. Mogotsi, H. Sondlane, K.R. Nkwadipo, S. Sabiu, and M.M. Nyaga. Pathogen profile of children hospitalised with severe acute respiratory infections during covid-19 pandemic in the free state province, south africa. International Journal of Environmental Research and Public Health, 19(16):10418, August 2022. doi:10.3390/ijerph191610418. ↩
A.E. Ogunbayo, M.T. Mogotsi, H. Sondlane, K.R. Nkwadipo, S. Sabiu, and M.M. Nyaga. Metagenomic analysis of respiratory rna virome of children with and without severe acute respiratory infection from the free state, south africa during covid-19 pandemic reveals higher diversity and abundance in summer compared with winter period. Viruses, November 2022. doi:10.3390/v14112516. ↩
P. Mwangi, M. Mogotsi, A. Ogunbayo, T. Mooko, W. Maringa, H. Sondlane, K. Nkwadipo, O. Adelabu, P.A. Bester, D. Goedhals, and M.M. Nyaga. A decontamination strategy for resolving sars-cov-2 amplicon contamination in a next-generation sequencing laboratory. Archives of Virology, 167:1175–1179, March 2022. doi:10.1007/s00705-022-05411-z. ↩
P.N. Mwangi, N.A. Page, M.L. Seheri, M.J. Mphahlele, S. Nadan, M.D. Esona, B. Kumwenda, A.W. Kamng'ona, C.M. Donato, D.A. Steele, V.N. Ndze, F.E. Dennis, K.C. Jere, and M.M. Nyaga. Evolutionary changes between pre- and post-vaccine south african group a g2p[4] rotavirus strains, 2003–2017. Microbial Genomics, April 2022. doi:10.1099/mgen.0.000809. ↩
P. Mwangi, J. Okendo, M. Mogotsi, A. Ogunbayo, O. Adelabu, H. Sondlane, M. Maotoana, L. Mahomed, M.D. Morobadi, S. Vawda, A. von Gottberg, J. Bhiman, H. Tegally, E. Wilkinson, J. Giandhari, S. Pillay, Y. Naidoo, U. Ramphal, T. de Oliveira, A. Bester, D. Goedhals, and M.M. Nyaga. Sars-cov-2 variants from covid-19 positive cases in the free state province, south africa. Frontiers in Virology, September 2022. doi:10.3389/fviro.2022.935131. ↩
R. Mogale, J. Conradie, and E.H.G. Langner. Trans–cis kinetic study of azobenzene-4,4′-dicarboxylic acid and aluminium and zirconium based azobenzene-4,4′-dicarboxylate mofs. Molecules, February 2022. doi:10.3390/molecules27041370. ↩
N.G.S. Mateyise, M.M. Conradie, and J. Conradie. Dft studies of the redox behavior of oligo(aza)pyridines and experimental cvs of 4′-substituted terpyridines. Results in Chemistry, January 2022. doi:10.1016/j.rechem.2022.100667. ↩
F. Manjate, E.D. João, P. Chirinda, M. Garrine, D. Vubil, N. Nobela, K. Kotloff, J.P. Nataro, T. Nhampossa, S. Acácio, J.E. Tate, U. Parashar, J.M. Mwenda, P.L. Alonso, M.M. Nyaga, C. Cunha, and I. Mandomando. Molecular epidemiology of rotavirus strains in symptomatic and asymptomatic children in manhiça district, southern mozambique 2008–2019. Viruses, January 2022. doi:10.3390/v14010134. ↩
F. Manjate, E.D. João, P. Chirinda, M. Garrine, D. Vubil, N. Nobela, K. Kotloff, J.P. Nataro, T. Nhampossa, S. Acácio, J.E. Tate, U. Parashar, J.M. Mwenda, P.L. Alonso, M.M. Nyaga, C. Cunha, and I. Mandomando. Molecular epidemiology of rotavirus strains in symptomatic and asymptomatic children in manhiça district, southern mozambique 2008–2019. Viruses, 14(1):134, January 2022. doi:10.3390/v14010134. ↩
A. Malloum and J. Conradie. Microsolvation of phenol in water: structures, hydration free energy and enthalpy. Molecular Simulation, 49(4):403–414, January 2022. doi:10.1080/08927022.2022.2163674. ↩
A. Malloum and J. Conradie. Hydrogen bond networks of dimethylsulfoxide (dmso) pentamer. Journal of Molecular Graphics and Modelling, January 2023. doi:10.1016/j.jmgm.2022.108363. ↩
A. Malloum and J. Conradie. Dimethylformamide clusters: non-covalent bondings, structures and temperature-dependence. Molecular Physics, September 2022. doi:10.1080/00268976.2022.2118188. ↩
A. Malloum and J. Conradie. Molecular simulations of the adsorption of aniline from waste-water. Journal of Molecular Graphics and Modelling, December 2022. doi:10.1016/j.jmgm.2022.108287. ↩
A. Malloum and J. Conradie. Dimethylsulfoxide (dmso) clusters dataset: dft relative energies, non-covalent interactions, and cartesian coordinates. Data in Brief, June 2022. doi:10.1016/j.dib.2022.108024. ↩
A. Malloum and J. Conradie. Non-covalent interactions in dimethylsulfoxide (dmso) clusters and dft benchmarking. Journal of Molecular Liquids, March 2022. doi:10.1016/j.molliq.2022.118522. ↩
A. Malloum and J. Conradie. Data to understand the nature of non-covalent interactions in the thiophene clusters. Data in Brief, February 2022. doi:10.1016/j.dib.2022.107818. ↩
A. Malloum and J. Conradie. Non-covalent interactions in small thiophene clusters. Journal of Molecular Liquids, February 2022. doi:10.1016/j.molliq.2021.118301. ↩
A. Malloum and J. Conradie. Structures, binding energies and non-covalent interactions of furan clusters. Journal of Molecular Graphics and Modelling, March 2022. doi:10.1016/j.jmgm.2021.108102. ↩
A. Malloum and J. Conradie. Qtaim analysis dataset for non-covalent interactions in furan clusters. Data in Brief, February 2022. doi:10.1016/j.dib.2021.107766. ↩
A. Malloum and J. Conradie. Potential energy surface of the thiophene pentamer and non-covalent interactions. Journal of Quantum Chemistry, November 2022. doi:10.1002/qua.26840. ↩
F Lubbe, J.M. Maritz, T Bosserez, J Rongé, and J.A. Martens. A multi-perspective analysis of microclimate dynamics for air-based solar hydrogen production. Heliyon, July 2022. doi:10.1016/j.heliyon.2022.e09883. ↩
V. Letseku and B. Grové. Crop water productivity, applied water productivity and economic decision making. Water, May 2022. ↩
B.B. Kooverjee, P. Soma, M.A. van der Nest, M.M. Scholtz, and F.W. Neser. Selection signatures in south african nguni and bonsmara cattle populations reveal genes relating to environmental adaptation. Frontiers in Genetics, June 2022. doi:10.3389/fgene.2022.909012. ↩
T.R. Kinge, S. Ghosh, E.D. Cason, and M. Gryzenhout. Characterization of the endophytic mycobiome in cowpea (vigna unguiculata) from a single location using illumina sequencing. Agriculture, February 2022. URL: https://www.mdpi.com/2077-0472/12/3/333, doi:10.3390/agriculture12030333. ↩
A. Ghosh and J. Conradie. Porphyryne. ACS Omega, 7(44):40275–40278, October 2022. doi:10.1021/acsomega.2c05199. ↩
A. Ghosh and J. Conradie. Twist-bent bonds revisited: adiabatic ionization potentials demystify enhanced reactivity. ACS Omega, 7(42):37917–37921, October 2022. doi:10.1021/acsomega.2c05074. ↩
C.S.T. Foadin, F.T. Nya, A. Malloum, and J. Conradie. Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom. Data in Brief, April 2022. doi:10.1016/j.dib.2022.107840. ↩
H. Ferreira, M.M. Conradie, and M.M. Conradie. Redox behaviour of imino-β-diketonato ligands and their rhodium(i) complexes. Results in Chemistry, January 2022. doi:10.1016/j.rechem.2022.100517. ↩
H. Ferreira, M.M. Conradie, and J. Conradie. Kinetic study of the oxidative addition reaction between methyl iodide and [rh(imino-β-diketonato)(co)(pph)3] complexes, utilizing uv–vis, ir spectrophotometry, nmr spectroscopy and dft calculations. Molecules, March 2022. doi:10.3390/molecules27061931. ↩
D. van Eeden, M.M. Joubert, and F.C.P. du Plessis. Evaluation of artificial neural network designs for gafchromic™ film calibration with tc-99m and digital photos. Applied Radiation and Isotopes, September 2022. doi:10.1016/j.apradiso.2022.110311. ↩
T.E. Da-yang, J.J. Fifen, J. Conradie, and M.M. Conradie. Structures, temperature effect, binding and clustering energies of cu2+(meoh)n=1-8 clusters and extrapolations. Journal of Molecular Liquids, August 2022. doi:10.1016/j.molliq.2022.119439. ↩
M.M. Conradie. Uv-vis spectroscopy, electrochemical and dft study of tris(β-diketonato)iron(iii) complexes with application in dssc: role of aromatic thienyl groups. Molecules, June 2022. doi:10.3390/molecules27123743. ↩
J. Conradie and E. Erasmus. Xps photoelectron lines, satellite structures and wagner plot of cu(ii) β-diketonato complexes explained in terms of its electronic environment. Journal of Electron Spectroscopy and Related Phenomena, August 2022. doi:10.1016/j.elspec.2022.147241. ↩
J. Conradie. Electronic and structural data of 4'-substituted bis(2,2';6'2”-terpyridine)manganese in mono-, bis-, tris- and tetra-cationic states from dft calculations. Data in Brief, June 2022. doi:10.1016/j.dib.2022.108221. ↩
J. Conradie. The electrochemical society (ecs), find out more. redox chemistry of tris(β-diketonate)cobalt(iii) complexes: a molecular view. Journal of the Electrochemical Society, April 2022. doi:10.1149/1945-7111/ac6705. ↩
J. Conradie. Dft study of bis(1,10-phenanthroline)copper complexes: molecular and electronic structure, redox and spectroscopic properties and application to solar cells. Electrochimica Acta, June 2022. doi:10.1016/j.electacta.2022.140276. ↩
J. Conradie. Redox chemistry of bis(terpyridine)manganese(ii) complexes – a molecular view. Journal of the Electrochemical Chemistry, May 2022. doi:10.1016/j.jelechem.2022.116272. ↩
J. Conradie, A.B. Alemayehu, and A. Ghosh. Iridium(vii)–corrole terminal carbides should exist as stable compounds. ACS Physical Chemistry, 2(2):159–163, December 2022. doi:10.1021/acsorginorgau.1c00029. ↩
J. Conradie, H. Vazquez-Lima, A.B. Alemayehu, and A. Ghosh. Comparing isoelectronic, quadruple-bonded metalloporphyrin and metallocorrole dimers: scalar-relativistic dft calculations predict a >1 ev range for ionization potential and electron affinity. ACS Physical Chemistry, 2(2):70–78, October 2022. doi:10.1021/acsphyschemau.1c00030. ↩
M. Chrzanowska, A. Katafias, R. van Eldik, and J. Conradie. Electronic effects on the mechanism of the nad+ coenzyme reduction catalyzed by non-organometallic ruthenium(ii) polypyridyl amine complex in the presence of formate. RSC Advances, 33(12):21191–21202, August 2022. doi:10.1039/d2ra01890j. ↩
E. Chiyindiko, E.H.G. Langner, and J. Conradie. Spectroscopic behaviour of copper(ii) complexes containing 2-hydroxyphenones. Molecules, 27(18):6033, 2022. doi:10.3390/molecules27186033. ↩
E. Chiyindiko, E.H.G. Langner, and J. Conradie. Electrochemical behaviour of copper(ii) complexes containing 2-hydroxyphenones. Electrochimica Acta, August 2022. doi:10.1016/j.electacta.2022.140629. ↩
E. Chiyindiko, E.H.G. Langner, and J. Conradie. Electrochemical behaviour of 2-hydroxybenzophenones and related molecules. Results in Chemistry, January 2022. doi:10.1016/j.rechem.2022.100332. ↩
O. Boukar, J.J. Fifen, A. Malloum, M. Nsangou, H. Ghalila, and J. Conradie. Solvation energies of ferrous ion in methanol at various temperatures. Journal of Molecular Liquids, August 2022. doi:10.1016/j.molliq.2022.119460. ↩
M.A. Bouba, F.T. Nya, A. Malloum, J. Conradie, and J.M.B. Ndjaka. Dft investigation of percyanation effect of coronene molecule: comparative study with their perhalogenated counterparts. Polymer Bulletin, 79:9663–9684, November 2022. doi:10.1007/s00289-021-03967-5. ↩
O. Aluko and H. Mwambi. Statistical methods of handling ordinal longitudinal responses with intermittent missing data. Universal Journal of Public Health, 10(6):555–562, December 2022. doi:10.13189/ujph.2022.100601. ↩
J.N. Adeniyi, A.A. Adeniyi, R. Moodley, M. Nlooto, M. Ngcobo, E. Gomo, and J. Conradie. Unravelling the drugability of msi2 rna recognition motif (rrm) protein and the prediction of their effective antileukemia inhibitors from traditional herb concoctions. Journal of Biomolecular Structure and Dynamics, 40(6):2516–2529, November 2022. doi:10.1080/07391102.2020.1840442. ↩
L.J. Strauss. PhD Degree - Virtual Dosimetry: an Integrated Treatment Verification Solution for Radiotherapy. PhD thesis, University of the Free State, 2022. ↩
T. Strauss. Investigating the Power Law Behaviour of Word Frequency Distributions Across Languages. PhD thesis, University of the Free State, 2022. ↩
K.M. Moloantoa. Optimization of a passive denitrification system by a novel bacterial consortium enriched from mining wastewater. PhD thesis, University of the Free State, 2022. ↩
D du Plooy. Msc degree. Master's thesis, University of the Free State, 2022. ↩
Considering the importance of gamma-gamma absorption in gamma-ray binaries, number 28, May 2022. URL: https://ui.adsabs.harvard.edu/abs/2022heas.confE..28V, doi:10.22323/1.401.0028. ↩
Drones and immersive visualization technologies make geosites more accessible for research and education: Examples from South Africa's Mpumalanga Province, South African Mountain Conference, 2022. ↩
Energy and charge density analysis of non-covalent interactions within conformers of bis(2-pyridylmethyl)amine, using ab initio coupled-cluster and MP2 theory: a molecular tailoring approach, CHPC 2022: Centre for High Performance Computing 2022 National Conference, December 2022. ↩
A Python script for evaluating 3D `Tolman cone angle'-based steric descriptors of N-substituents and their modulation of the Au..Au distance of dinuclear gold complexes with PNP-ligands., FreeStatePhyChem Symposium, November 2022. ↩
Studying the self-organization of oxygen atoms on stepped model nanoporous gold surfaces with and without additional adsorbates, FreeStatePhyChem Symposium, November 2022. ↩
Nanoporous gold catalysis modelling: Self-organisation and reactivity of surface oxygen using AIMD simulations, Nano Africa Conference, October 2022. ↩
Self-organization of oxygen atoms and restructuring of Au(221), with and without Carbon Monoxide, CAMOM 2022 Conference, September 2022. ↩
Computational modelling of catalysis on nanoporous gold: Self-organisation and reactivity of surface oxygen using AIMD simulations, Psi-k 2022, August 2022. ↩
Accurate Thermochemistry of Selected Hydrocarbon Combustion Reactions by DFT and Composite Quantum Chemistry Methods, FreeStatePhyChem2022 Physical and Theoretical Chemistry, November 2022. ↩
Performance of DFT and Composite Methods on the Hydrocarbon and Molecular Oxygen Reactions Thermodynamics and Kinetics, 32th Annual Conference of the Catalysis Society of South Africa (CATSA), November 2022. ↩
DFT vs. Composite Methods: Search for an Accurate and Inexpensive Approach to Generate a Database of Energies and Rate Constants of Combustion Reactions, Psi-k 2022, August 2022. ↩
Computational modelling of the prototypical photocatalyst: a zeolite encapsulated TiO2-supported Cu5 cluster, CHPC 2022: Centre for High Performance Computing 2022 National Conference, November 2022. ↩
Computational modelling of the prototypical photocatalyst: a zeolite encapsulated TiO2-supported Cu5 cluster, PhyChem-2022 Symposium, November 2022. ↩
Computational modelling of the prototypical photocatalyst: a zeolite encapsulated TiO2-supported Cu5 cluster, 32th Annual Conference of the Catalysis Society of South Africa (CATSA), November 2022. ↩
Formation and catalytic activity of 1D chains of gold oxide from density functional theory, 32th Annual Conference of the Catalysis Society of South Africa (CATSA), November 2022. ↩
Genomic characterization of rotavirus G3P[8] strain, reveals possible reassortment events in Manhiça District, Mozambique, XIII Scientific Day of The Institute of Hygiene and Tropical Medicine of Nova University, December 2022. ↩
Genomic characterization of rotavirus G3P[8] genotype from vaccinated children, reveals possible reassortment events between Human and animal strains in Manhiça District, Mozambique, Southern Africa Mathematical Science Association One Health Symposium, November 2022. ↩
Copy number variation analysis in Nguni and Bonsmara crossbred cattle, number 527, 12th World Congress on Genetics Applied to Livestock Production (WCGALP), February 2022. doi:10.3920/978-90-8686-940-4_527. ↩
Comparison of random regression test-day models for production traits of South African Jersey Cattle, number 666, Proceedings of 12th World Congress on Genetics Applied to Livestock Production (WCGALP), February 2022. doi:10.3920/978-90-8686-940-4_666. ↩
Low power pulsed emission at the spin period of the white dwarf in AR Scorpii?, number 45, May 2022. URL: https://pos.sissa.it/cgi-bin/reader/conf.cgi?confid=401, doi:10.22323/1.401.0045. ↩
E. Wilkinson, M. Giovanetti, H. Tegally, J.E. San, R. Lessells, D. Cuadros, D.P. Martin, D.A. Rasmussen, A.N. Zekri, A.K. Sangare, A.S. Ouedraogo, A.K. Sesay, A. Priscilla, A.S. Kemi, A.M. Olubusuyi, A.O.O. Oluwapelumi, A. Hammami, A.A. Amuri, A. Sayed, A.E.O. Ouma, A. Elargoubi, N.A. Ajayi, A.F. Victoria, A. Kazeem, A. George, A.J. Trotter, A.A. Yahaya, A.K. Keita, A. Diallo, A. Kone, A. Souissi, A. Chtourou, A.V. Gutierrez, A.J. Page, A. Vinze, A. Iranzadeh, A. Lambisia, A. Ismail, A. Rosemary, A. Sylverken, A. Femi, A. Ibrahimi, B. Marycelin, B.S. Oderinde, B. Bolajoko, B. Dhaala, B.L. Herring, B.M. Njanpop-Lafourcade, B. Kleinhans, B. McInnis, B. Tegomoh, C. Brook, C.B. Pratt, C. Scheepers, C.G. Akoua-Koffi, C.N. Agoti, C. Peyrefitte, C. Daubenberger, C.M. Morang'a, D.J. Nokes, D.G. Amoako, D.L. Bugembe, D. Park, D. Baker, D. Doolabh, D. Ssemwanga, D. Tshiabuila, D. Bassirou, D.S.Y. Amuzu, D. Goedhals, D.O. Omuoyo, D. Maruapula, E. Foster-Nyarko, E.K. Lusamaki, E. Simulundu, E.M. Ong'era, E.N. Ngabana, E. Shumba, E. El Fahime, E. Lokilo, E. Mukantwari, E. Philomena, E. Belarbi, E. Simon-Loriere, E.A. Anoh, F. Leendertz, F. Ajili, F.O. Enoch, F. Wasfi, F. Abdelmoula, F.S. Mosha, F.T. Takawira, F. Derrar, F. Bouzid, F. Onikepe, F. Adeola, F.M. Muyembe, F. Tanser, F.A. Dratibi, G.K. Mbunsu, G. Thilliez, G.L. Kay, G. Githinji, G. van Zyl, G.A. Awandare, G. Schubert, G.P. Maphalala, H.C. Ranaivoson, H. Lemriss, H. Anise, H. Abe, H.H. Karray, H. Nansumba, H.A. Elgahzaly, H. Gumbo, I. Smeti, I.B. Ayed, I. Odia, I.B. Ben Boubaker, I. Gaaloul, I. Gazy, I. Mudau, I. Ssewanyana, I. Konstantinus, J.B. LekanaDouk, J.C. Makangara, J.M. Tamfum, J.M. Heraud, J.G. Shaffer, J. Giandhari, J. Li, J. Yasuda, J.Q. Mends, J. Kiconco, J.M. Morobe, J.O. Gyapong, J.C. Okolie, J.T. Kayiwa, J.A. Edwards, J. Gyamfi, J. Farah, J. Nakaseegu, J.M. Ngoi, J. Namulondo, J.C. Andeko, J.J. Lutwama, J. O'Grady, K. Siddle, K.T. Adeyemi, K.A. Tumedi, K.M. Said, K. Hae-Young, K.O. Duedu, L. Belyamani, L. Fki-Berrajah, L. Singh, L.O. Martins, L. Tyers, M. Ramuth, M. Mastouri, M. Aouni, M. El Hefnawi, M.I. Matsheka, M. Kebabonye, M. Diop, M. Turki, M. Paye, M.M. Nyaga, M. Mareka, M.M. Damaris, M.W. Mburu, M. Mpina, M. Nwando, M. Owusu, M.R. Wiley, M.T. Youtchou, M.O. Ayekaba, M. Abouelhoda, M.G. Seadawy, M.K. Khalifa, M. Sekhele, M. Ouadghiri, M.M. Diagne, M. Mwenda, M. Allam, M.V.T. Phan, N. Abid, N. Touil, N. Rujeni, N. Kharrat, N. Ismael, N. Dia, N. Mabunda, N.Y. Hsiao, N.B. Silochi, N. Nsenga, N. Gumede, N. Mulder, N. Ndodo, N.H. Razanajatovo, N. Iguosadolo, O. Judith, O.C. Kingsley, O. Sylvanus, O. Peter, O. Femi, O. Idowu, O. Testimony, O.E. Chukwuma, O.E. Ogah, C.K. Onwuamah, O. Cyril, O. Faye, O. Tomori, P. Ondoa, P. Combe, P. Semanda, P.E. Oluniyi, P. Arnaldo, P.K. Quashie, P. Dussart, P.A. Bester, P.K. Mbala, R. Ayivor-Djanie, R. Njouom, R.O. Phillips, R. Gorman, R.A. Kingsley, R.A.A. Carr, S. El Kabbaj, S. Gargouri, S. Masmoudi, S. Sankhe, S.B. Lawal, S. Kassim, S. Trabelsi, S. Metha, S. Kammoun, S. Lemriss, S.H.A. Agwa, S. Calvignac-Spencer, S.F. Schaffner, S. Doumbia, S.M. Mandanda, S. Aryeetey, S.S. Ahmed, S. Elhamoumi, S. Andriamandimby, S. Tope, S. Lekana-Douki, S. Prosolek, S. Ouangraoua, S.A. Mundeke, S. Rudder, S. Panji, S. Pillay, S. Engelbrecht, S. Nabadda, S. Behillil, S.L. Budiaki, S. van der Werf, T. Mashe, T. Aanniz, T. Mohale, T. Le-Viet, T. Schindler, U.J. Anyaneji, U. Chinedu, U. Ramphal, U. Jessica, U. George, V. Fonseca, V. Enouf, V. Gorova, W.H. Roshdy, W.K. Ampofo, W. Preiser, W.T. Choga, Y. Bediako, Y. Naidoo, Y. Butera, Z.R. de Laurent, A.A. Sall, A. Rebai, A. von Gottberg, B. Kouriba, C. Williamson, D.J. Bridges, I. Chikwe, J.N. Bhiman, M. Mine, M. Cotten, S. Moyo, S. Gaseitsiwe, N. Saasa, P.C. Sabeti, P. Kaleebu, Y.K. Tebeje, S.K. Tessema, C. Happi, J. Nkengasong, and T. de Oliveira. A year of genomic surveillance reveals how the sars-cov-2 pandemic unfolded in africa. Science, 374(6566):423–431, October 2021. doi:10.1126/science.abj4336. ↩
A. Valverde, E.D. Cason, and A. Gómez-Arias. Pollution shapes the microbial communities in river water and sediments from the olifants river catchment, south africa. Archives of Microbiology, 203:295–303, September 2021. URL: https://link.springer.com/article/10.1007/s00203-020-02035-2, doi:10.1007/s00203-020-02035-2. ↩
S. Rasebotsa, J. Uwimama, M.T. Mogotsi, K. Rakau, N.B. Magagula, M.L. Seheri, J.M. Mwenda, M.J. Mphahlele, S. Sabiu, R. Mihigo, L. Mutesa, and M.M. Nyaga. Whole-genome analyses identifies multiple reassortant rotavirus strains in rwanda post-vaccine introduction. Viruses, January 2021. URL: https://www.mdpi.com/1999-4915/13/1/95, doi:10.3390/v13010095. ↩
S. Rasebotsa, J. Uwimana, M.T. Mogotsi, K. Rakau, N.B. Magagula, M.L. Seheri, J.M. Mwenda, M.J. Mphahlele, S. Sabiu, R. Mihigo, L. Mutesa, and M.M. Nyaga. Whole-genome analyses identifies multiple reassortant rotavirus strains in rwanda post-vaccine introduction. Viruses, 13(1):95, January 2021. doi:10.3390/v13010095. ↩
G.T. Pambuka, T.R. Kinge, S. Ghosh, E.D. Cason, M.M. Nyaga, and M. Gryzenhout. Baseline data of the fungal phytobiome of three sorghum (sorghum bicolor) cultivars in south africa using targeted environmental sequencing. Journal of Fungi, November 2021. URL: https://www.mdpi.com/2309-608X/7/11/978, doi:10.3390/jof7110978. ↩
G.T. Pambuka, T.R. Kinge, S. Ghosh, E.D. Cason, M.M. Nyaga, and M. Gryzenhout. Baseline data of the fungal phytobiome of three sorghum (sorghum bicolor) cultivars in south africa using targeted environmental sequencing. Journal of Fungi, 7(11):978, November 2021. doi:10.3390/jof7110978. ↩
W.H. Ng, T. Tipih, N.A. Makoah, J.-G. Vermeulen, D. Goedhals, J.B. Sempa, F.J. Burt, A. Taylor, and S. Mahalingam. Comorbidities in sars-cov-2 patients: a systematic review and meta-analysis. mBio, February 2021. doi:10.1128/mBio.03647-20. ↩
C.D.D. Mveme, F.T. Nya, G.W. Ejuh, A. Malloum, J. Conradie, and J.M.B. Ndjaka. Dft study of new organic materials based on pedot and 4-[2-(2-n, n-dihydroxy amino thiophene) vinyl] benzenamine. Journal of Molecular Modeling, September 2021. doi:10.1007/s00894-021-04827-9. ↩
Z. Mtshali, K.G. von Eschwege, and J. Conradie. Electrochemical study of the mn(ii/iii) oxidation of tris(polypyridine)manganese(ii) complexes. Electrochimica Acta, September 2021. doi:10.1016/j.electacta.2021.138965. ↩
M Morphis, J.A. van Staden, H du Raan, and M Ljungberg. Evaluation of iodine-123 and iodine-131 spect activity quantification: a monte carlo study. EJNMMI Physics (https://ejnmmiphys.springeropen.com/), August 2021. URL: https://ejnmmiphys.springeropen.com/articles/10.1186/s40658-021-00407-1, doi:10.1186/s40658-021-00407-1. ↩
M Morphis, J.A. van Staden, H du Raan, and M Ljungberg. Validation of a simind monte carlo modelled gamma camera for iodine-123 and iodine-131 imaging. Heliyon, June 2021. doi:10.1016/j.heliyon.2021.e07196. ↩
M Morphis, J.A. van Staden, H du Raan, and M Ljungberg. Modelling of energy-dependent spectral resolution for spect monte carlo simulations using simind. Heliyon, February 2021. URL: https://www.sciencedirect.com/journal/heliyon, doi:10.1016/j.heliyon.2021.e06097. ↩
N.G.S. Mateyise, S. Ghosh, M. Gryzenhout, E. Chiyindiko, M.M. Conradie, E.H.G. Langner, and J. Conradie. Synthesis, characterization, dft and biological activity of oligothiophene β-diketone and cu-complexes. Polyhedron, September 2021. doi:10.1016/j.poly.2021.115290. ↩
N.G.S. Mateyise, J. Conradie, and M.M. Conradie. Synthesis, characterization, electrochemistry, dft and kinetic study of the oligothiophene-containing complex [rh((c4h3s-c4h2s)cochcocf3)(co)(pph3)]. Polyhedron, May 2021. doi:10.1016/j.poly.2021.115095. ↩
N.G.S. Mateyise, J. Conradie, and M.M. Conradie. Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – importance of dispersion correction. Data in Brief, April 2021. doi:10.1016/j.dib.2021.106929. ↩
E.C.M. Maritz, J.M. Maritz, and M Salehi. A travelling wave-based fault location strategy using the concepts of metric dimension and vertex covers in a graph. IEEE, 9(2169-3536):155815 – 155825, November 2021. doi:10.1109/ACCESS.2021.3129736. ↩
W.M. Maringa, J. Simwaka, P.N. Mwangi, E.M. Mpabalwani, J.M. Mwenda, M.J. Mphahlele, M.L. Seheri, and M.M. Nyaga. Whole genome analysis of human rotaviruses reveals single gene reassortant rotavirus strains in zambia. Viruses, 13(9):1872, August 2021. doi:10.3390/v13091872. ↩
A. Malloum and J. Conradie. Free energy and enthalpy data of neutral and protonated clusters in the solvent phase. Data in Brief, August 2021. doi:10.1016/j.dib.2021.107144. ↩
A. Malloum and J. Conradie. Accurate binding energies of ammonia clusters and benchmarking of hybrid dft functionals. Computational and Theoretical Chemistry, June 2021. doi:10.1016/j.comptc.2021.113236. ↩
A. Malloum and J. Conradie. Structures of water clusters in the solvent phase and relative stability compared to gas phase. Polyhedron, January 2021. doi:10.1016/j.poly.2020.114856. ↩
A. Malloum and J. Conradie. Solvation free energy of the proton in acetonitrile. Journal of Molecular Liquids, August 2021. URL: https://www.sciencedirect.com/science/article/pii/S0167732221007595?via%3Dihub, doi:10.1016/j.molliq.2021.116032. ↩
A. Malloum, J.J. Fifen, and J. Conradie. Determination of the absolute solvation free energy and enthalpy of the proton in solutions. Journal of Molecular Liquids, January 2021. doi:10.1016/j.molliq.2020.114919. ↩
A. Malloum and J. Conradie. Proton transfer free energy and enthalpy from water to methanol. Computational and Theoretical Chemistry, May 2021. doi:10.1016/j.comptc.2021.113189. ↩
N.A. Makoah, T. Tipih, M.M. Litabe, M. Brink, J.B. Sempa, D. Goedhals, and F.J. Burt. A systematic review and meta-analysis of the sensitivity of antibody tests for the laboratory confirmation of covid-19. Future Virology, December 2021. doi:10.2217/fvl-2021-0211. ↩
C. Kabé, F.T. Nya, G.W. Ejuh, A. Malloum, J. Conradie, and J.M.B. Ndjaka. Influence of zinc and copper on the electronic, linear, and nonlinear optical properties of organometallic complexes with phenalenyl radical. Structural Chemistry, 32:835–845, 2021. doi:10.1007/s11224-020-01670-1. ↩
M.M. Joubert, D. van Eeden, and F.C.P. du Plessis. The relation between xr-qa2 and rt-qa2 gafchromictm film optical density and absorbed dose in water produced by radionuclides. Biomedical Physics & Engineering Express, March 2021. doi:10.1088/2057-1976/abe7c3. ↩
A. Ghosh and J. Conradie. The dog that didn't bark: a new interpretation of hypsoporphyrin spectra and the question of hypsocorroles. Journal of Physical Chemistry, 125(46):9962–9968, November 2021. doi:10.1021/acs.jpca.1c08425. ↩
R. Fourie, E.D. Cason, J. Albertyn, and C.H. Pohl. Transcriptional response of candida albicans to pseudomonas aeruginosa in a polymicrobial biofilm. G3 Genes|Genomes|Genetics, April 2021. URL: https://academic.oup.com/g3journal/article/11/4/jkab042/6134339, doi:10.1093/g3journal/jkab042. ↩
C.S.T. Foadin, F.T. Nya, A. Malloum, and J. Conradie. Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet. Journal of Molecular Graphics and Modelling, March 2021. doi:10.1016/j.jmgm.2021.108075. ↩
D. van Eeden and F.C.P. du Plessis. Could a virtual bowtie filter improve image quality? a breast simulation study. Computer Methods in Biomechanics and Biomedical Engineering: Imaging & Visualization, December 2020. doi:10.1080/21681163.2020.1852601. ↩
A. de los Rios, I. Garrido-Benavent, A. Limón, E.D. Cason, G. Maggs-Killing, D. Cowan, and A. Valverde. Novel lichen-dominated hypolithic communities in the namib desert. Microbial Ecology, 83:1036–1048, July 2021. URL: https://link.springer.com/article/10.1007/s00248-021-01812-w, doi:10.1007/s00248-021-01812-w. ↩
C. Curtis, A.V. Astashkin, J. Conradie, A. Ghosh, and E. Tomat. Ligand-centered triplet diradical supported by a binuclear palladium(ii) dipyrrindione. Inorganic Chemistry, 60(16):12457–12466, August 2021. doi:10.1021/acs.inorgchem.1c01691. ↩
J. Conradie, C.C. Wamser, and A. Ghosh. Understanding hyperporphyrin spectra: tddft calculations on diprotonated tetrakis(p-aminophenyl)porphyrin. Journal of Physical Chemistry, 125(46):9953–9961, October 2021. doi:10.1021/acs.jpca.1c06621. ↩
M.M. Conradie, E.H.G. Langner, and J. Conradie. Dft data to relate calculated lumo energy with experimental reduction potentials of cu(ii)-β-diketonato complexes. Data in Brief, October 2021. doi:10.1016/j.dib.2021.107331. ↩
E. Chiyindiko and J. Conradie. An electrochemical and computational chemistry study of substituted benzophenones. Electrochimica Acta, March 2021. doi:10.1016/j.electacta.2021.137894. ↩
H. Braband, M. Benz, B. Spingler, J. Conradie, R. Alberto, and A. Ghosh. Return to issueprevarticlenext relativity as a synthesis design principle: a comparative study of [3 + 2] cycloaddition of technetium(vii) and rhenium(vii) trioxo complexes with olefins. Inorganic Chemistry, 60(15):11090–11097, July 2021. doi:10.1021/acs.inorgchem.1c00995. ↩
O. Boukar, J.J. Fifen, M. Nsangou, H. Ghalila, and J. Conradie. Structures and relative stability of hydrated ferrous ion clusters and temperature effects. New Journal of Chemistry, 45(24):10693–10710, June 2021. doi:10.1039/D1NJ01849C. ↩
H. Vazquez-Lima, J. Conradie, M.A.L. Johansen, S.R. Martinsen, A.B. Alemayehu, and A. Ghosh. Heavy-element–ligand covalence: ligand noninnocence in molybdenum and tungsten viking-helmet corroles. Dalton Transactions, 50(37):12843–12849, October 2021. doi:10.1039/D1DT01970H. ↩
A.B. Alemayehu, L. McCormick McPherson, J. Conradie, and A. Ghosh. Rhenium corrole dimers: electrochemical insights into the nature of the metal–metal quadruple bond. Inorganic Chemistry, 60(11):8315–8321, May 2021. doi:10.1021/acs.inorgchem.1c00986. ↩
A.A. Adeniyi, M. Landman, and J. Conradie. Mo fischer carbene complexes: a dft study on the prediction of redox potentials. Journal of the Electrochemical Society, 168(6):066523, June 2021. doi:10.1149/1945-7111/ac0a28. ↩
A.A. Adeniyi and J. Conradie. Exploring substituents and solvent effects on the reduction potential and molecular properties of five derivatives of hydroxybenzophenone (hbp) with their possible conformations and isomers. Structural Chemistry, 32:1299–1310, January 2021. doi:10.1007/s11224-020-01685-8. ↩
C. Rothmann. Solid state fermentation of Acacia mellifera using mushrooms for value addition to animal feed. PhD thesis, University of the Free State, 2021. ↩
G.T. Pambuka. Characterization of the fungal microbiome of a cereal-legume intercrop system using Illumina sequencing. PhD thesis, University of the Free State, 2021. ↩
M. Morphis. Accuracy of patient-specific dosimetry using hybrid planar-SPECT/CT imaging. PhD thesis, University of the Free State, 2021. ↩
H. de Wit. PhD Degree. PhD thesis, University of the Free State, 2021. ↩
J-A. Chen. Scoping and quantification study of emerging contaminants in the Free State: effects on microbial diversity. PhD thesis, University of the Free State, 2021. ↩
A. Matu. Msc degree - a comparative metagenomic study reveals variations of microbial compostion and functionality associated to iron availability in oligotrophic scalding springs of south africa. Master's thesis, University of the Free State, 2021. ↩
N.G.S. Mateyise. Msc degree - synthesis, kinetic and computational chemistry of rhodium oligothiophene systems. Master's thesis, University of the Free State, 2021. ↩
V. Letseku. Msc degree - crop water productivity, applied water productivity and economic decision making. Master's thesis, University of the Free State, 2021. ↩
K.S. Dhlamini. Msc degree - computational study of carbon monoxide reactivity when adsorbed on a stepped au(221) surface and interacting with water and oxygen species. Master's thesis, University of the Free State, 2021. ↩
B Bisshoff. Msc degree. Master's thesis, University of the Free State, 2021. ↩
M Mogashoa. Hons degree - the study of the three dimensional organization of calix[4]arenes. 2021. ↩
Journey to the structural optimisation of gold(I) complexes to investigate the experimental manipulation potential of aurophilic interactions by ligand design, Material Science and Beyond, December 2021. ↩
Development of the T-angle as a solid state cone angle for the quantification of the steric bulk in bis(diphenylphosphino)amine gold(I) complexes, SACI National Young Chemist Symposium, December 2021. ↩
Studying the wet and dry CO oxidation of nanoporous Au using static DFT Computations, SACI YCS2021 National Conference Online, July 2021. ↩
Studying the wet and dry CO oxidation of nanoporous Au using static DFT Computations, International Conference on Theoretical Aspects of Catalysis (ICTAC), June 2021. ↩
Studying the wet and dry CO oxidation of nanoporous Au using static DFT Computations and AIMD simulations, CHPC National Conference Online, December 2021. ↩
Studying the wet and dry CO oxidation of nanoporous Au using static DFT Computations, FreeStatePhyChem Symposium, October 2021. ↩
SAAPMB congress, 2021. ↩
UFS. UFS Faculty Research Forum, 2021. ↩
The detection of pulsed emission at the spin period of the white dwarf in AE Aquarii in MeerKAT and Fermi-LAT data, number 46, May 2021. URL: https://ui.adsabs.harvard.edu/abs/2022heas.confE..46M, doi:10.22323/1.401.0046. ↩
Search for gamma-ray emission from the nova-like variable AE Aquarii using the Fermi-LAT Pass 8 data Archive, number 51, https://pos.sissa.it/cgi-bin/reader/conf.cgi?confid=371, April 2021. URL: https://ui.adsabs.harvard.edu/abs/2021heas.confE..51M, doi:10.22323/1.371.0051. ↩
Search for gamma-ray emission from the white dwarf pulsar system AR Sco using the Pass 8 Fermi-LAT data, number 49, https://pos.sissa.it/cgi-bin/reader/conf.cgi?confid=371, April 2021. URL: https://ui.adsabs.harvard.edu/abs/2021heas.confE..49K, doi:10.22323/1.371.0049. ↩
Gamma-gamma absorption in gamma-ray binary systems, number 54, https://pos.sissa.it/cgi-bin/reader/conf.cgi?confid=371, April 2021. URL: https://ui.adsabs.harvard.edu/abs/2021heas.confE..54D, doi:10.22323/1.371.0054. ↩
Probing the strength of the intergalactic magnetic field through high-energy gamma ray observations and modelling of hard and non-variable blazar sources, number 48, https://pos.sissa.it/cgi-bin/reader/conf.cgi?confid=371, April 2021. URL: https://ui.adsabs.harvard.edu/abs/2021heas.confE..48B, doi:10.22323/1.371.0048. ↩
Z. Zhao, N. Heideman, P.A. Bester, A. Jordaan, and M.D. Hofmeyr. Climatic and topographic changes since the miocene influenced the diversification and biogeography of the tent tortoise (psammobates tentorius) species complex in southern africa. BMC Evolutionary Biology, November 2020. doi:10.1186/s12862-020-01717-1. ↩
M. Vermeulen, E.D. Cason, and W.J. Swart. The rhizobiome of herbaceous plants in clovelly and sterkspruit soils of the stevenson–hamilton supersite. Koedoe, October 2020. URL: https://koedoe.co.za/index.php/KOEDOE/article/view/1596, doi:10.4102/koedoe.v62i2.1596. ↩
C. van Staden, H.G. Visser, and M. Schutte-Smith. Die manipulasie van goud(i) interaksies deur die variasie van fosforgebaseerde ligande. South African Journal of Science and Technology, January 2020. URL: https://journals.co.za/doi/10.36303/SATNT.2020.39.1.834, doi:10.36303/SATNT.2020.39.1.834. ↩
D. van der Westhuizen, K.G. von Eschwege, and J. Conradie. Electrochemistry of os bipyridyl and phenanthroline complexes, comparison with ru and fe. electroanalysis. Electroanalysis, 32(12):2838–2851, September 2020. doi:10.1002/elan.202060300. ↩
J.C. Truscott, D.V. Kama, H.G. Visser, and J. Conradie. Synthesis, structure and dft study of novel ga(iii) complexes containing a tetradentate ligand. Journal of Molecular Structure, March 2020. doi:10.1016/j.molstruc.2019.127334. ↩
K.E. Thomas, J. Conradie, C.M. Beavers, and A. Ghosh. Free-base porphyrins with localized nh protons. can substituents alone stabilize the elusive cis tautomer. Organic & Biomolecular Chemistry, April 2020. doi:10.1039/d0ob00452a. ↩
K.E. Thomas, N. Desbois, J. Conradie, S.J. Teat, C.P. Gros, and A. Ghosh. Gold dipyrrin-bisphenolates: a combined experimental and dft study of metal-ligand interactions. RSC Advances, 2020. doi:10.1039/C9RA09228E. ↩
P.J. Swarts and J. Conradie. Synthesis, spectroscopy, electrochemistry and dft of electron-rich ferrocenylsubphthalocyanines. Molecules, June 2020. doi:10.3390/molecules25112575. ↩
P.J. Swarts and J. Conradie. Redox and photophysical properties of four subphthalocyanines containing ferrocenylcarboxylic acid as axial ligands. Inorganic Chemistry, 57(11):7444–7452, May 2020. doi:10.1021/acs.inorgchem.0c00150. ↩
P.J. Swarts and J. Conradie. Solvent and substituent effect on electrochemistry of ferrocenylcarboxylic acid, journal of electroanalytical chemistry. Journal of Electroanalytical Chemistry, June 2020. doi:10.1016/j.jelechem.2020.114164. ↩
P.J. Swarts and J. Conradie. Electrochemical behaviour of chloro- and hydroxy-subphthalocyanines. Electrochimica Acta, January 2020. doi:10.1016/j.electacta.2019.135165. ↩
K.K. Singh, P.P.J. Meintjes, B Bisschoff, F.A. Ramamonjisoa, and B van Soelen. Gamma-ray and optical properties of the flat spectrum radio quasar 3c 279 flare in june 2015. Journal of High Energy Astrophysics, 26:65–76, June 2020. doi:10.1016/j.jheap.2020.02.007. ↩
S. Rasebotsa, P.N. Mwangi, M.T. Mogotsi, S. Sabiu, N.B. Magagula, K. Rakau, J. Uwimana, L. Mutesa, N. Muganga, D. Murenzi, L. Tuyisenge, J. Jaimes, M.D. Esona, M.D. Bowen, M.J. Mphahlele, M.L. Seheri, J.M. Mwenda, and M.M. Nyaga. Whole genome and in-silico analyses of g1p[8] rotavirus strains from pre- and post-vaccination periods in rwanda. Scientific Reports, August 2020. doi:10.1038/s41598-020-69973-1. ↩
M.M. Nyaga, S. Sabiu, V.N. Ndze, F.E. Dennis, and K.C. Jere. Report of the 1st african enteric viruses genome initiative (aevgi) data and bioinformatics workshop on whole-genome analysis of some african rotavirus strains held in bloemfontein, south africa. Vaccines, 38(34):5402–5407, July 2020. doi:10.1016/j.vaccine.2020.06.010. ↩
Y. Naidoo, A. Valverde, E.D. Cason, R.E. Pierneef, and D. Cowan. A clinically important, plasmid-borne antibiotic resistance gene (β-lactamase tem-116) present in desert soils. Science of The Total Environment, June 2020. URL: https://www.sciencedirect.com/science/article/pii/S0048969720310081?via%3Dihub, doi:10.1016/j.scitotenv.2020.137497. ↩
P.N. Mwangi, M.T. Mogotsi, S.P. Rasebotsa, M.L. Seheri, M.J. Mphahlele, V.N. Ndze, F.E. Dennis, K.C. Jere, and M.M. Nyaga. Uncovering the first atypical ds-1-like g1p[8] rotavirus strains that circulated during pre-rotavirus vaccine introduction era in south africa. Pathogens, 9(5):391, April 2020. doi:10.3390/pathogens9050391. ↩
P.A. Mwangi, M.T. Mogotsi, M.L. Seheri, M.J. Mphahlele, I Peenze, M.D. Esona, B. Kumwenda, A.D. Steele, C.D. Kirkwood, V.N. Ndze, F.E. Dennis, K.C. Jere, and M.M. Nyaga. Whole genome in-silico analysis of south african g1p[8] rotavirus strains before and after vaccine introduction over a period of 14 years. Vaccines, October 2020. doi:10.3390/vaccines8040609. ↩
P.N. Mwangi, M.T. Mogotsi, M.L. Seheri, M.J. Mphahlele, I. Peenze, M.D. Esona, B. Kumwenda, A.D. Steele, C.D. Kirkwood, V.N. Ndze, F.E. Dennis, K.C. Jere, and M.M. Nyaga. Whole genome in-silico analysis of south african g1p[8] rotavirus strains before and after vaccine introduction over a period of 14 years. Vaccines, 8(4):609, October 2020. doi:10.3390/vaccines8040609. ↩
F.M.A. Muller, J. Conradie, and K.G. von Eschwege. Synthesis, dft and kinetic studies of chromic s-methyldithizone. Polyhedron, March 2020. doi:10.1016/j.poly.2020.114386. ↩
F.A.M. Muller, J. Conradie, and K.G. von Eschwege. Conformational preference of nitroformazans: a computational study. Journal of Molecular Structure, March 2020. doi:10.1016/j.molstruc.2019.127463. ↩
N.R. Mosha, O.S. Aluko, J. Todd, R. Machekano, and T. Young. Analytical methods used in estimating the prevalence of hiv/aids from demographic and cross-sectional surveys with missing data: a systematic review. BMC Medical Research Methodology, March 2020. doi:10.1186/s12874-020-00944-w. ↩
M.T. Mogotsi, P.N. Nwangi, P.A. Bester, M.J. Mphahlele, M.L. Seheri, H.G. O'Neill, and M.M. Nyaga. Metagenomic analysis of the enteric rna virome of infants from the oukasie clinic, north west province, south africa, reveals diverse eukaryotic viruses. Viruses, November 2020. doi:10.3390/v12111260. ↩
W.M. Maringa, P.A. Mwangi, J Simwaka, E.M. Mpabalwani, J.M. Mwenda, I Peenze, M.D. Esona, M.J. Mphahlele, M.L. Seheri, and M.M. Nyaga. Molecular characterisation of a rare reassortant porcine-like g5p[6] rotavirus strain detected in an unvaccinated child in kasama, zambia. Pathogens, August 2020. doi:10.3390/pathogens9080663. ↩
W.M. Maringa, P.N. Mwangi, J. Simwaka, E.M. Mpabalwani, J.M. Mwenda, I. Peenze, M.D. Esona, M.J. Mphahlele, M.L. Seheri, and M.M. Nyaga. Molecular characterisation of a rare reassortant porcine-like g5p[6] rotavirus strain detected in an unvaccinated child in kasama, zambia. Pathogens, 9(8):663, August 2020. doi:10.3390/pathogens9080663. ↩
A. Malloum and J. Conradie. Global and local minima of protonated acetonitrile clusters. New Journal of Chemistry, 44(40):17558–17569, October 2020. doi:10.1039/d0nj03389h. ↩
A. Malloum and J. Conradie. Proton transfer free energy and enthalpy data from water to ammonia, water to acetonitrile and ammonia to acetonitrile. Data in Brief, December 2020. doi:10.1016/j.dib.2020.106354. ↩
A. Malloum, J.J. Fifen, and J. Conradie. Exploration of the potential energy surfaces of small ethanol clusters. Physical Chemistry Chemical Physics, 22(23):13201–13213, June 2020. doi:10.1039/D0CP01393E. ↩
A. Malloum, J.J. Fifen, and J. Conradie. Theoretical infrared spectrum of the ethanol hexamer. Journal of Quantum Chemistry, July 2020. doi:10.1002/qua.26234. ↩
A. Malloum, J.J. Fifen, and J. Conradie. Binding energies and isomer distribution of neutral acetonitrile clusters. Journal of Quantum Chemistry, 120(13):e26221, July 2020. doi:10.1002/qua.26222. ↩
A. Malloum, J.J. Fifen, and J. Conradie. Large-sized ammonia clusters and solvation energies of the proton in ammonia. Journal of Computational Chemistry, 41(26071):21–30, January 2020. doi:10.1002/jcc.26071. ↩
A. Malloum and J. Conradie. Water-ammonia and water-acetonitrile proton transfer free energy. Journal of Molecular Liquids, November 2020. doi:10.1016/j.molliq.2020.114300. ↩
A. Malloum and J. Conradie. Solvent effects on the structures of the neutral ammonia clusters. Computational and Theoretical Chemistry, December 2020. doi:10.1016/j.comptc.2020.113042. ↩
Y. Lailulo, M.K. Kitenge, S. Jaffer, O. Aluko, and P.S. Nyasulu. Factors associated with antiretroviral treatment failure among people living with hiv on antiretroviral therapy in resource-poor settings: a systematic review and metaanalysis. Systematic Reviews, December 2020. doi:10.1186/s13643-020-01524-1. ↩
O. Kuloyo, R. Fourie, E.D. Cason, J Albertyn, and C.H. Pohl. Transcriptome analyses of candida albicans biofilms, exposed to arachidonic acid and fluconazole, indicates potential drug targets. G3 Genes|Genomes|Genetics, 10(9):3099–3108, September 2020. URL: https://academic.oup.com/g3journal/article/10/9/3099/6060143, doi:10.1534/g3.120.401340. ↩
M.A. Hough, J. Conradie, R.W. Strange, S.V. Antonyuk, R.R. Eady, A. Ghosh, and S.S. Hasnain. Nature of the copper-nitrosyl intermediates of copper nitrite reductases during catalysis. Chemical Science, 11(46):12485–12492, December 2020. doi:10.1039/D0SC04797J. ↩
M. Gryzenhout, E.D. Cason, M. Vermeulen, G.A.E. Kloppers, B. Bailey, and S. Ghosh. Fungal community structure variability between the root rhizosphere and endosphere in a granite catena system in kruger national park, south africa. Koedoe, October 2020. URL: https://koedoe.co.za/index.php/KOEDOE/article/view/1597, doi:10.4102/koedoe.v62i2.1597. ↩
R. Gostynski, P.H. van Rooyen, and J. Conradie. X-ray diffraction and qtaim calculations of the non-covalent intermolecular fluorine-fluorine interactions in [mniii(trifluoroacetylacetonato)3]. Journal of Molecular Structure, February 2020. doi:10.1016/j.molstruc.2019.127119. ↩
C.S.T. Foadin, F.T. Nya, G.W. Ejuh, A. Malloum, J. Conradie, and J.M.B. Ndjaka. Dft study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –cooh. Journal of Molecular Modeling, November 2020. doi:10.1007/s00894-020-04592-1. ↩
H. de Wit, A. Vallet, B. Brutscher, L.L. du Preez, and G. Koorsen. Raw nuclear magnetic resonance data of human linker histone h1x, lacking the c-terminal domain (ngh1x), and trajectory data of nanosecond molecular dynamics simulations of gh1x- and ngh1x-chromatosomes. Data in Brief, August 2020. doi:10.1016/j.dib.2020.105865. ↩
H. de Wit and G. Koorsen. Docking data of selected human linker histone variants to the nucleosome. Data in Brief, June 2020. doi:10.1016/j.dib.2020.105580. ↩
T.E. Da-yang, J.J. Fifen, A. Malloum, S. Lahmar, M. Nsangou, and J. Conradie. Structures of the solvated copper(ii) ion in ammonia at various temperatures. New Journal of Chemistry, March 2020. doi:10.1039/C9NJ05169D. ↩
M.M. Conradie. Data of the rhodium(triphenylphosphine)carbonyl-2,4-dioxo-3-pentyl-4-hydroxybenzoate plus iodomethane oxidative addition and follow-up reactions. Data in Brief, October 2020. doi:10.1016/j.dib.2020.106253. ↩
M.M. Conradie. Rhodium(triphenylphosphine)carbonyl-2,4-dioxo-3-pentyl-4-decanyloxybenzoate: a dft study of oxidative addition and methyl migration. Inorganica Chimica Acta, December 2020. doi:10.1016/j.ica.2020.119954. ↩
J. Conradie. Computational dft data related to the redox behaviour of tris(β-diketonato)ruthenium(iii) compounds. Data in Brief, June 2020. doi:10.1016/j.dib.2020.105617. ↩
J. Conradie. Redox behaviour of [ru(β-diketonato)3] compounds. Electrochimica Acta, March 2020. doi:10.1016/j.electacta.2020.135801. ↩
J. Conradie. Tris(β-ketoiminato)ruthenium(iii) – structural and electronic data of the neutral, oxidized and reduced forms. Data in Brief, February 2020. doi:10.1016/j.dib.2019.104833. ↩
W.G. Coetzer, L.M. Coetzee, and E.D. Cason. A preliminary assessment of skin microbiome diversity of zebrafish (danio rerio): south african pet shop fish. Indian Journal of Microbiology, 61:81–84, July 2020. URL: https://link.springer.com/article/10.1007/s12088-020-00900-8, doi:10.1007/s12088-020-00900-8. ↩
E.D. Cason, B.J. Mahlomaholo, M.M. Taole, G.O. Abong, J-G. Vermeulen, O. deSmidt, M. Vermeulen, L. Steyn, A. Valverde, and B. Viljoen. Bacterial and fungal dynamics during the fermentation process of sesotho, a traditional beer of southern africa. Frontiers in Microbiology, June 2020. URL: https://www.frontiersin.org/journals/microbiology/articles/10.3389/fmicb.2020.01451/full, doi:10.3389/fmicb.2020.01451. ↩
A.A. Adeniyi, J. Conradie, R.F.M. Yoshimura, K. Nishinari, and O.S. Lawal. Enhancing the loading and swelling capacity of cellulose crystal through difunctional and multifunctional epoxy crosslinkers and the effects on the elasticity and plasticity: a computational study. Journal of Molecular Structure, March 2021. doi:10.1016/j.molstruc.2020.129436. ↩
A.A. Adeniyi and J. Conradie. Cyclic voltammetric and dft analysis of the reduction of manganese(iii) complexes with 2-hydroxybenzophenones. Electroanalysis, 32(12):2913–2925, December 2020. doi:10.1002/elan.202060362. ↩
A.A. Adeniyi, T.L. Ngake, and J. Conradie. Cyclic voltammetric study of 2-hydroxybenzophenone (hbp) derivatives and the correspondent change in the orbital energy levels in different solvents. Electroanalysis, July 2020. doi:10.1002/elan.202060163. ↩
A.A. Adeniyi, C.O. Akintayo, E.T. Akintayo, and J. Conradie. The conformational change of plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media. Journal of Molecular Modeling, October 2020. doi:10.1007/s00894-020-04574-3. ↩
A.A. Adeniyi, P-F.X. von Stein, G.W. Bosman, C.M. Steenkamp, T. Chiweshe, K.G. von Eschwege, and J. Conradie. Probing ultrafast reaction mechanisms of photo-excited dithizone through transient absorption spectroscopy and computational casscf studies. Journal of the Optical Society of America, 37(11):A356–A366, November 2020. doi:10.1364/JOSAB.399082. ↩
A.A. Adeniyi, C.O. Akintayo, E.T. Akintayo, and J. Conradie. The conformational search, the stability, fragment interaction and resistance to acidic attack of epoxyl-polyurethanes in different solvent media. Structural Chemistry, 31(1):861–875, February 2020. doi:10.1007/s11224-019-01470-2. ↩
A.A. Adeniyi and J. Conradie. A theoretical investigation of the fragments interaction, non-linear optical and electronic properties of tris(-diketonato)iron(iii) complexes. Structural Chemistry, 31(1):215–232, February 2020. doi:10.1007/s11224-019-01388-9. ↩
N Ade, D. van Eeden, and F.C.P. du Plessis. Characterization of nylon-12 as a water-equivalent solid phantom material for dosimetric measurements in therapeutic photon and electron beams. Applied Radiation and Isotopes, January 2020. doi:10.1016/j.apradiso.2019.108919. ↩
S.N. Acho, C. Stofile, M. Moller, and M. Morphis. Verification and optimisation of preselected exposure parameters in screening mammography: a central composite design methodology. Radiation Protection Dosimetry, 188(3):332–339, March 2020. doi:10.1093/rpd/ncz291. ↩
A.O. Ojo. Biodegradation of chloroethenes under microaerophilic conditions. PhD thesis, University of the Free State, 2020. ↩
L.L. du Preez. PhD Degree - The structure and position of the histone terminal domains as a function of linker histone variants and post-translational modifications - A molecular dynamics study. PhD thesis, University of the Free State, 2020. ↩
C. van Staden. Msc degree - manipulation of aurophilic interactions of au(i) pnp complexes by design. Master's thesis, University of the Free State, 2020. ↩
D. van der Westhuizen. Msc degree - electronic properties of ruthenium and osmium charge transfer complexes – a combined experimental and theoretical approach. Master's thesis, University of the Free State, 2020. ↩
E. van der Walt. Msc degree - analysing the potential of the african elephant gut microbiome for biogas optimization. Master's thesis, University of the Free State, 2020. ↩
J.C. Truscott. Msc degree - development of substituted 8-hydroxyquinoline containing hf and zr electroluminescent devices. Master's thesis, University of the Free State, 2020. ↩
P. Swarts. Phd degree - synthetic, electrochemical, spectroscopic and computational aspects of ferrocene derivatives coordinated to subphthalocyanines. Master's thesis, University of the Free State, 2020. ↩
F. Muller. Msc degree - dft study of nitroformazans and dithizones. Master's thesis, University of the Free State, 2020. ↩
Emission modelling of hydrodynamic AGN jet simulations, number 342, Perseus in Sicily: From Black Hole to Cluster Outskirts, 2020. doi:10.1017/S1743921318008050. ↩
Luminescent Au(I) Complexes with potential application for chemosensing and pollution treatment., The South African Chemical Institute Young Chemists Symposium, November 2020. ↩
The Manipulation of Aurophilic Interactions by Altering Phosphorous Based Ligand Systems, ISXB-4 Virtual: 4th International Symposium on Halogen Bonding, November 2020. ↩
Characterization of thermal properties of graphene and hexagonal boron nitride composite with alternating boron nitride and carbon chains: a first principles study, FreeStatePhyChem-2020 Symposium Online, October 2020. ↩
Computational study of carbon monoxide reactivity when adsorbed on a stepped Au(221) surface and interacting with water and oxygen species, CHPC National Conference, December 2020. ↩
Computational study of carbon monoxide reactivity when adsorbed on a stepped Au(221) surface and interacting with water and oxygen species, The South African Chemical Institute Young Chemists Symposium, November 2020. ↩
Computational study of carbon monoxide reactivity when adsorbed on a stepped Au(221) surface and interacting with water and oxygen species, The South African Chemical Institute Young Chemists Symposium, November 2020. ↩
Computational study of carbon monoxide reactivity when adsorbed on a stepped Au(221) surface and interacting with water and oxygen species, FreeStatePhyChem-2020 Symposium Online, October 2020. ↩
Z. Zhao, N. Heideman, P. Grobler, A. Jordaan, P.A. Bester, and M.D. Hofmeyr. Unraveling the diversification and systematic puzzle of the highly polymorphic psammobates tentorius (bell, 1828) complex (reptilia: testudinidae) through phylogenetic analyses and species delimitation approaches. Journal of Zoological Systematics and Evolutionary Research, 58(1):308–326, February 2019. doi:10.1111/jzs.12338. ↩
D. van der Westhuizen, K.G. von Eschwege, and J. Conradie. Electrochemical data of polypyridine complexes of ru(ii). Data in Brief, December 2019. doi:10.1016/j.dib.2019.104759. ↩
D. van der Westhuizen, K.G. von Eschwege, and J. Conradie. Electrochemistry and spectroscopy of substituted [ru(phen)3]2+ and [ru(bpy)3]2+ complexes. Electrochimica Acta, 320(134540):1–9, October 2019. doi:10.1016/j.electacta.2019.07.051. ↩
I.P. van der Westhuizen, B van Soelen, P.P.J. Meintjes, and J.H. Beall. Using synchrotron emission modelling of relativistic hydrodynamic jet simulations to study the fr i/fr ii dichotomy of active galactic nuclei radio jets. Monthly Notices of the Royal Astronomical Society, 485(4):4658–4666, June 2019. doi:10.1093/mnras/stz734. ↩
F.T. van den Berg, N.A. Makoah, S.A. Ali, T.A. Scott, R.E. Mapengo, L.Z. Mutsvunguma, N.N. Mkhize, B.E. Lambson, P.D. Kgagudi, C. Crowther, S.S. Abdool Karim, A.B. Balazs, M.S. Weinberg, A. Ely, P.B. Arbuthnot, and L. Morris. Aav-mediated expression of broadly neutralizing and vaccine-like antibodies targeting the hiv-1 envelope v2 region. Molecular Therapy Methods & Clinical Development, 14:100–112, September 2019. doi:10.1016/j.omtm.2019.06.002. ↩
J.C. Truscott, J. Conradie, Swart H.C., M.-M. Duvenhage, and H.G. Visser. Synthesis, crystal structures, photoluminescence, electrochemistry and dft study of ga(iii) and al(iii) complexes containing a novel tetradentate schiff-base ligand. Acta Crystallographica, C75:1045–1052, July 2019. doi:10.1107/S2053229619008805. ↩
A.C.T. Tay, B.J. Frogley, D.C. Ware, J. Conradie, A. Ghosh, and P.J. Brothers. Tetrahedral pegs in square holes: stereochemistry of diboron porphyrazines and phthalocyanines. Angewandte Chemie, 58(10):3057–3061, October 2019. doi:10.1002/anie.201810704. ↩
K.K. Singh, B Bisschoff, B van Soelen, A Tolamatti, J.P. Marais, and P.P.J. Meintjes. Long-term multiwavelength view of the blazar 1es 1218+304. Monthly Notices of the Royal Astronomical Society, 489(4):5076–5086, November 2019. doi:10.1093/mnras/stz2521. ↩
W. Shaw, L.J. Strauss, and A. van Eck. A seamless solution for image-guided adaptive radiotherapy verification and dose summation. South African Journal of Oncology, August 2019. doi:10.4102/sajo.v3i0.90. ↩
W. Shan, N. Desbois, S. Pacquelet, S. Brandès, J. Conradie, A. Ghosh, C.P. Gros, and K.M. Kadish. Ligand noninnocence in cobalt dipyrrin-bisphenols: spectroscopic, electrochemical and theoretical insights indicating an emerging analogy with corroles. Inorganic Chemistry, 58(12):7677–7689, January 2019. doi:10.1021/acs.inorgchem.8b03006. ↩
T.L. Ngake, J.H. Potgieter, and J. Conradie. Tris(β-ketoiminato)ruthenium(iii) complexes: electrochemical and computational chemistry study. Electrochimica Acta, October 2019. doi:10.1016/j.electacta.2019.134635. ↩
T.L. Ngake, J.H. Potgieter, and J. Conradie. Electrochemical behaviour of amino substituted β-amino α,β-unsaturated ketones: a computational chemistry and experimental study. Electrochimica Acta, 296:1070–1082, February 2019. doi:10.1016/j.electacta.2018.11.144. ↩
A. Malloum, J.J. Fifen, Z. Dhaouadi, Engo S.G.N., and J. Conradie. Structures of neutral water clusters, (h2o)2-30: results from new dft functionals. New Journal of Chemistry, 33(43):13020–13037, September 2019. doi:10.1039/C9NJ01659G. ↩
A. Malloum, J.J. Fifen, and J. Conradie. Exploration of the potential energy surface of the ethanol hexamer. Journal of Chemical Physics, March 2019. doi:10.1063/1.5085843. ↩
T.R. Kinge, E.D. Cason, A. Valverde, M.M. Nyaga, and M. Gryzenhout. Endophytic seed mycobiome of six sorghum (sorghum bicolor) cultivars from commercial seedlots using an illumina sequencing approach. Mycosphere, 10(1):739–756, 2019. URL: https://www.mycosphere.org/pdf/MYCOSPHERE_10_1_16.pdf, doi:10.5943/mycosphere/10/1/16. ↩
A. Ghosh and J. Conradie. Stereochemistry of transition-metal dinitrosyl complexes. a molecular orbital rationale for the attracto and repulso conformations. Inorganic Chemistry, 58(9):5943–5948, April 2019. doi:10.1021/acs.inorgchem.9b00266. ↩
H. Ferreira, M.M. Conradie, and J. Conradie. Electrochemical and electronic properties of a series of substituted polypyridine ligands and their co(ii) complexes. Inorganica Chimica Acta, 486:26–35, February 2019. doi:10.1016/j.ica.2018.10.020. ↩
D. van Eeden, F.H.J. O'Reilly, and F.C.P. du Plessis. Set-up error validation with epid images: measurements vs egs_cbct simulation. Reports of Practical Oncology & Radiotherapy, 24(6):614–623, December 2019. doi:10.1016/j.rpor.2019.09.013. ↩
D. van Eeden and F.C.P. du Plessis. Multi-energy computed tomography breast imaging with monte carlo simulations contrast-to-noise-based image weighting. Journal of Medical Physics, 44(2):106–112, June 2019. doi:10.4103/jmp.JMP_48_18. ↩
J. Conradie and A. Ghosh. A theoretical search for the highest valence states of the coinage metals. roentgenium heptafluoride may exist. Inorganic Chemistry, 58(13):8735–8738, June 2019. doi:10.1021/acs.inorgchem.9b01139. ↩
J. Conradie. Density functional theory calculated data of different electronic states and bond stretch isomers of tris(trifluoroacetylacetonato)-manganese(iii). Data in Brief, December 2019. doi:10.1016/j.dib.2019.104758. ↩
J. Conradie, N.G.S. Mateyise, and M.M. Conradie. Reduksiepotensiaal van β-diketone: die effek van elektronskenkende, aromatiese en estersubstituentgroepe. Tydskrif vir Natuurwetenskap en Tegnologie, March 2019. doi:10.36303/SATNT.2019.38.1.727. ↩
J. Conradie. Bis(acetylacetonato)copper(ii) – structural and electronic data of the neutral, oxidized and reduced forms. Data in Brief, October 2019. doi:10.1016/j.dib.2019.104511. ↩
J. Conradie, P.J. Brothers, and A. Ghosh. Main group element isophlorin complexes revisited: the question of a subvalent central atom. Inorganic Chemistry, 58(7):4634–4640, March 2019. doi:10.1021/acs.inorgchem.9b00201. ↩
J. Conradie, C. Foroutan-Nejad, and A. Ghosh. Norcorrole as an example of a delocalized, antiaromatic system. Scientific Reports, March 2019. doi:10.1038/s41598-019-39972-y. ↩
J. Conradie. Jahn-teller effect in high spin d4 and d9 octahedral metal-complexes. Inorganica Chimica Acta, 486:193–199, February 2019. doi:10.1016/j.ica.2018.10.040. ↩
J. Conradie, M.M. Conradie, Z. Mtshali, D. van der Westhuizen, K. Tawfiq, M. Al-Jeboori, S.J. Coles, C. Wilson, and J.H. Potgieter. Synthesis, characterisation and electrochemistry of eight fe coordination compounds containing substituted 2-(1-(4-r-phenyl-1h-1,2,3-triazol-4-yl)pyridine ligands, r = ch3, och3, cooh, f, cl, cn, h and cf3. Inorganica Chimica Acta, 484:375–385, January 2019. URL: https://www.sciencedirect.com/science/article/abs/pii/S0020169318306765?via%3Dihub, doi:10.1016/j.ica.2018.09.056. ↩
E. Chiyindiko, F.P. Malan, E.H.G. Langner, and J. Conradie. Conformational study of [cu(cf3cochco(c4h3x))2] (x = o or s), a combined experimental and dft study. Journal of Molecular Structure, December 2019. doi:10.1016/j.molstruc.2019.126916. ↩
K.P. Caulfield, J. Conradie, H.D. Arman, A. Ghosh, and Z.J. Tonzetich. Iron(ii) corrole anions. Inorganic Chemistry, 58(22):15225–15235, November 2019. doi:10.1021/acs.inorgchem.9b02209. ↩
E.D. Cason, J-G. Vermeulen, W.J. Müller, and E. van Heerden. Aerobic and anaerobic enrichment cultures highlight the pivotal role of facultative anaerobes in soil hydrocarbon degradation. Journal of Environmental Science and Health, 54(5):408–415, January 2019. URL: https://www.tandfonline.com/doi/full/10.1080/10934529.2018.1558902, doi:10.1080/10934529.2018.1558902. ↩
B.E. Buitendach, J. Conradie, F.P. Malan, J.W. Niemantsverdriet, and J.C. Swarts. Synthesis, spectroscopy and electrochemistry in relation to dft computed energies of ferrocene- and ruthenocene-containing -diketonatoiridium(iii) heteroleptic complexes. structure of [(2-2-pyridylphenyl)2ir(rccochcoch3]. Molecules, October 2019. doi:10.3390/molecules24213923. ↩
O. Boukar, J.J. Fifen, A. Malloum, Z. Dhaouadi, H. Ghalila, and J. Conradie. Structures of solvated ferrous ion clusters in ammonia and spin-crossover at various temperatures. New Journal of Chemistry, 43:9902–9915, July 2019. doi:10.1039/C9NJ02462J. ↩
P.A. Bester, A. de Vries, S.J.P.K. Riekert, K. Steegen, G. van Zyl, and D. Goedhals. Phylopi: an affordable, purpose built phylogenetic pipeline for the hiv drug resistance testing facility. PloS ONE, March 2019. doi:10.1371/journal.pone.0213241. ↩
A.A. Adeniyi and J. Conradie. Substituent and isomeric effects on the reduction and oxidation potential of tris(β-diketonato)mn(iii) derivatives: dft and mesp analysis. Tydskrif vir Natuurwetenskap en Tegnologie, March 2019. URL: http://www.satnt.ac.za/index.php/satnt/article/view/728, doi:10.36303/SATNT.2019.38.1.728. ↩
A.A. Adeniyi and J. Conradie. Electronic effect of β-diketonato ligands on the redox potential of fac and mer tris(β-diketonato) iron(iii) complexes: a density functional theory study and molecular electrostatic potential analysis. Journal of Quantum Chemistry, August 2019. doi:10.1002/qua.26036. ↩
A.A. Adeniyi and J. Conradie. Computational insight into the anticholinesterase activities and electronic properties of physostigmine analogues. Future Medicinal Chemistry, 11(15):1907–1928, September 2019. doi:10.4155/fmc-2018-0421. ↩
A.A. Adeniyi and J. Conradie. Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds. Journal of Molecular Modeling, February 2019. doi:10.1007/s00894-019-3946-2. ↩
A.A. Adeniyi and J. Conradie. Influence of substituents on the reduction potential and pka values of β-diketones tautomers: a theoretical study. Electrochimica Acta, 837(15):947–960, February 2019. doi:10.1016/j.electacta.2018.12.030. ↩
N Ade, D. van Eeden, and F.C.P. du Plessis. Dose shadowing and prosthesis involvement for megavoltage photon in vivo diode dosimetry. Journal of Medical Physics, 44(4):254–262, December 2019. doi:10.4103/jmp.JMP_59_19. ↩
T.L. Ngake. Msc degree - synthesis, characterization, computational- and electrochemistry of ru complexes containing bidentate ligands. Master's thesis, University of the Free State, 2019. ↩
S Madzime. Msc degree. Master's thesis, University of the Free State, 2019. ↩
Q Kaplan. Msc degree. Master's thesis, University of the Free State, 2019. ↩
H. Ferreira. Phd degree - density functional theory calculations and electrochemistry of octahedral m(l,l'-bid)3 complexes, l and l' = n and/or o and m = selected transition metals. Master's thesis, University of the Free State, 2019. ↩
E. Chiyindiko. Msc degree - synthesis, characterization, computational- and electrochemistry of cu complexes containing bidentate ligands. Master's thesis, University of the Free State, 2019. ↩
T Shai. Hons degree - grubbs 1st generation olefin metathesis using computational method. 2019. ↩
K Bezuidenhut. Hons degree - co oxidation on various (111) coinage metals. 2019. ↩
UFS. Die manipulasie van goud(I) interaksies deur die variasie van fosforgebaseerde ligande, Negentiende Jaarlikse Studentesimposium in die Natuurwetenskappe, November 2019. ↩
Applying Monte Carlo methods to model multi-wavelength emission of RMHD jet simulations, number 811, 36th International Cosmic Ray Conference (ICRC2019), July 2019. URL: https://ui.adsabs.harvard.edu/abs/2019ICRC...36..811V, doi:10.22323/1.358.0811. ↩
Results form the long-term Fermi-LAT observations of the white dwarf binary pulsar AR Scorpii, 36th International Cosmic Ray Conference (ICRC2019), July 2019. URL: https://ui.adsabs.harvard.edu/abs/2019ICRC...36..602S, doi:10.22323/1.358.0602. ↩
White Dwarf Pulsars as Possible Gamma-Ray Sources, volume 338, July 2019. URL: https://pos.sissa.it/338/037/, doi:10.22323/1.338.0037. ↩
H.D. Castelyn. Molecular and cellular analysis of adult plant resistance in wheat to Puccinia graminis f. sp. tritici. PhD thesis, University of the Free State, 2018. URL: http://hdl.handle.net/11660/9642. ↩
D. van Eeden. Feasibility of tissue differentiation with multi-energy computed tomography: a Monte Carlo breast phantom study. PhD thesis, University of the Free State, May 2017. doi:http://hdl.handle.net/11660/7736. ↩
D. van Eeden and F.C.P. du Plessis. O55. feasibility of tissue differentiation with multi-energy computed tomography: a monte carlo study. European Journal of Medical Physics, 32(2):159, September 2016. doi:10.1016/j.ejmp.2016.07.063. ↩
J.M. Blomerus. Msc degree. Master's thesis, University of the Free State, 2015. ↩
D. van Eeden. Development of a particle source model for a synergy linear accelerator to be used in monte carlo radiation dose calculations for cancer therapy. Master's thesis, University of the Free State, May 2014. doi:http://hdl.handle.net/11660/2082. ↩