| 1 |
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
Opoku F, Govender KK, van Sittert CGCE, Govendera PP
Applied Surface Science, 427, 487, 2018 |
| 2 |
Synergistic effect of opposite polar substituents on selected properties of disperse yellow 119 dye
Wahab OO, Olasunkanmi LO, Govender KK, Govender PP
Chemical Physics Letters, 704, 55, 2018 |
| 3 |
Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: Hydrogen production, electronic properties and charge Carrier mediator role of Zr4+ ion
Opoku F, Govender KK, van Sittert CGCE, Govender PP
International Journal of Hydrogen Energy, 43(49), 22253, 2018 |
| 4 |
Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material
Kiarii EM, Govender KK, Ndungu PG, Govender PP
Chemical Physics Letters, 680, 69, 2017 |
| 5 |
The generation of charge carriers in semi conductors - A theoretical study
Kiarii EM, Govender KK, Ndungu PG, Govender PP
Chemical Physics Letters, 678, 167, 2017 |
| 6 |
QTAIM and ETS-NOCV Analyses of Intramolecular CH center dot center dot center dot HC Interactions in Metal Complexes
Cukrowski I, Govender KK, Mitoraj MP, Srebro M
Journal of Physical Chemistry A, 115(45), 12746, 2011 |
| 7 |
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 Formation Constant
Cukrowski I, Govender KK
Inorganic Chemistry, 49(15), 6931, 2010 |
| 8 |
Density Functional Theory and Isodesmic Reaction Based Prediction of Four Stepwise Protonation Constants, as log K-H((n)), for Nitrilotriacetic Acid. The Importance of a Kind and Protonated Form of a Reference Molecule Used
Govender KK, Cukrowski I
Journal of Physical Chemistry A, 114(4), 1868, 2010 |
| 9 |
Density Functional Theory in Prediction of Four Stepwise Protonation Constants for Nitrilotripropanoic Acid (NTPA)
Govender KK, Cukrowski I
Journal of Physical Chemistry A, 113(15), 3639, 2009 |
