| Recent Progress in the Development of Semionductor – Based Photocatalyst Materials for Applications in Photocatalytic Water Splitting and Degradation of Pollutants F Opoku, KK Govender, CGCE van Sittert, PP Govender Advanced Sustainable Systems, 2017 | 173 | 2017 |
| Insights into the photocatalytic mechanism of mediator-free direct Z-scheme g-C3N4/Bi2MoO6 (010) and g-C3N4/Bi2WO6 (010) heterostructures: a hybrid density functional theory study F Opoku, KK Govender, CGCE van Sittert, PP Govender Applied Surface Science 427, 487-498, 2018 | 138 | 2018 |
| Understanding the mechanism of enhanced charge separation and visible light photocatalytic activity of modified wurtzite ZnO with nanoclusters of ZnS and graphene oxide: from a … F Opoku, KK Govender, CGCE van Sittert, PP Govender New Journal of Chemistry 41 (16), 8140-8155, 2017 | 78 | 2017 |
| Role of MoS 2 and WS 2 monolayers on photocatalytic hydrogen production and the pollutant degradation of monoclinic BiVO 4: a first-principles study F Opoku, KK Govender, CGCE van Sittert, PP Govender New Journal of Chemistry 41 (20), 11701-11713, 2017 | 49 | 2017 |
| QTAIM and ETS-NOCV analyses of intramolecular CH··· HC interactions in metal complexes I Cukrowski, KK Govender, MP Mitoraj, M Srebro The Journal of Physical Chemistry A 115 (45), 12746-12757, 2011 | 49 | 2011 |
| AM1/d-CB1: A semiempirical model for QM/MM simulations of chemical glycobiology systems K Govender, J Gao, KJ Naidoo Journal of Chemical theory and Computation 10 (10), 4694-4707, 2014 | 41 | 2014 |
| Enhancing Charge Separation and Photocatalytic Activity of Cubic SrTiO3 with Perovskite‐Type Materials MTaO3 (M=Na, K) for Environmental Remediation: A … F Opoku, KK Govender, CGCE van Sittert, PP Govender ChemistrySelect 2 (22), 6304-6316, 2017 | 39 | 2017 |
| Tuning the electronic structures, work functions, optical properties and stability of bifunctional hybrid graphene oxide/V–doped NaNbO3 type–II heterostructures: A promising … F Opoku, KK Govender, CGCE van Sittert, PP Govender Carbon 136, 187-195, 2018 | 38 | 2018 |
| Density functional theory in prediction of four stepwise protonation constants for nitrilotripropanoic acid (NTPA) KK Govender, I Cukrowski The Journal of Physical Chemistry A 113 (15), 3639-3647, 2009 | 27 | 2009 |
| DMol3/COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation OO Wahab, LO Olasunkanmi, KK Govender, PP Govender Journal of Molecular Liquids 249, 346-360, 2018 | 25 | 2018 |
| A density functional theory-and atoms in molecules-based study of NiNTA and NiNTPA complexes toward physical properties controlling their stability. A new method of computing a … I Cukrowski, KK Govender Inorganic chemistry 49 (15), 6931-6941, 2010 | 23 | 2010 |
| Density Functional Theory and Isodesmic Reaction Based Prediction of Four Stepwise Protonation Constants, as log KH(n), for Nitrilotriacetic Acid. The … KK Govender, I Cukrowski The Journal of Physical Chemistry A 114 (4), 1868-1878, 2010 | 22 | 2010 |
| Charge transport, interfacial interactions and synergistic mechanisms in BiNbO 4/MWO 4 (M= Zn and Cd) heterostructures for hydrogen production: Insights from a DFT+ U study F Opoku, KK Govender, CGCE van Sittert, PP Govender Physical Chemistry Chemical Physics 19 (41), 28401-28413, 2017 | 21 | 2017 |
| The generation of charge carriers in semi conductors–A theoretical study EM Kiarii, KK Govender, PG Ndungu, PP Govender Chemical Physics Letters 678, 167-176, 2017 | 20 | 2017 |
| A DFT study of the chemical reactivity properties, spectroscopy and bioactivity scores of bioactive flavonols EO Akintemi, KK Govender, T Singh Computational and Theoretical Chemistry 1210, 113658, 2022 | 18 | 2022 |
| Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules EF Marondedze, KK Govender, PP Govender Journal of Molecular Graphics and Modelling 101, 107711, 2020 | 17 | 2020 |
| Recent advances in titanium dioxide/graphene photocatalyst materials as potentials of energy generation EM Kiarii, KK Govender, PG Ndungu, PP Govender Bulletin of materials science 41, 1-14, 2018 | 17 | 2018 |
| Enhancing photocatalytic activity for hydrogen production and pollutant degradation by modifying tetragonal ZrO2 with monolayers slab surface of BiVO4, Ag3PO4, SrTiO3 and WO3 … F Opoku, KK Govender, CGCE van Sittert, PP Govender Computational Materials Science 138, 462-473, 2017 | 17 | 2017 |
| Evaluating AM1/d-CB1 for chemical glycobiology QM/MM simulations KK Govender, KJ Naidoo Journal of Chemical Theory and Computation 10 (10), 4708-4717, 2014 | 17 | 2014 |
| Melting point–solubility–structure correlations in chiral and racemic model cocrystals OEY Kilinkissa, KK Govender, NB Báthori CrystEngComm 22 (16), 2766-2771, 2020 | 16 | 2020 |
Penny GovenderProfessor, Computational Chemistry, University of JohannesburgVerified email at uj.ac.za
