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A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo2TiC composite material
Kiarii, EM
;
Govender, Krishna
;
Mamo, MA
;
Govender, PP
(
Springer
,
2018-10
)
Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material
Kiarii, EM
;
Govender, Krishna
;
Ndungu, PG
;
Govender, PP
(
Elsevier
,
2017-07
)
Tuning the aqueous solubility, chemical reactivity and absorption wavelength of azo dye through systematic adjustment of molecular charge density: A DFT study
Wahab, OO
;
Olasunkanmi, LO
;
Govender, Krishna
;
Govender, PP
(
Taylor and Francis Online
,
2019-06
)
A theoretical study of 2D AlN on 3D C4H6N6Ni2 clathrate thermoelectric material composites
Kiarii, EM
;
Govender, Krishna
;
Govender, PP
(
Springer
,
2019-11
)
Computational investigation of the binding characteristics of ß-amyloid fibrils
Marondedze, EF
;
Govender, Krishna
;
Govender, PP
(
Elsevier
,
2020-01
)
Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules
Marondedze, EF
;
Govender, Krishna K
;
Govender, PP
(
Elsevier
,
2020-12
)
Prediction of aqueous solubility by treatment of COSMO-RS data with empirical solubility equations: The roles of global orbital cut-off and COSMO solvent radius
Wahab, OO
;
Olasunkanmi, LO
;
Govender, Krishna
;
Govender, PP
(
Springer
,
2019-06
)
Charge transport, interfacial interactions and synergistic mechanisms in BiNbO4/MWO4 (M = Zn and Cd) heterostructures for hydrogen production: insights from a DFT+U study
Opoku, F
;
Govender, Krishna
;
Van Sittert, GCGE
;
Govender, PP
(
Royal Society of Chemistry
,
2017-10
)
Understanding the synergistic effects, optical and electronic properties of ternary Fe/C/S-doped TiO2 anatase within the DFT 1 U approach
Opoku, F
;
Govender, Krishna
;
Van Sittert, CGCE
;
Govender, PP
(
Wiley
,
2017-09
)
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, Krishna
;
Van Sittert, CGCE
;
Govender, PP
(
Elsevier
,
2018-01
)
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