Publications

Dr Krishna Govender

2022

A DFT study of the chemical reactivity properties, spectroscopy and bioactivity scores of bioactive flavonols

Eric O. Akintemi, Krishna K. Govender, Thishana Singh.
Comp. Theo. Chem., 2022, 1210, 113658.

Computational study of the mechanistic pathway of Hydroxyl radical-initiated Degradation of Disperse Red 73 Dye

Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender and Penny P. Govender,
Chem. Africa, 2022, https://doi.org/10.1007/s42250-021-00292-2.

Molecular Dynamics Study on Selected Bioactive Phytochemicals as Potential Inhibitors of HIV-1 Subtype C Protease

Francis O. Shode, John O. Uhomoibhi, Kehinde A. Idowu, Saheed Sabiu, Krishna K. Govender.
Metabolites, 2022, 12, 1155.

A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical properties

Ephraim M. Kiarii, Krishna K. Govender, Messai A. Mamo and Penny P. Govender.
Curr. Appl. Phys., 2022, 40, 50 – 60.

2021

Computational development and validation of a representative MDI-BDO based olyurethane hard segment model

Baggya Karunarathna, Ranga S. Jayakody, Laleen Karunanayake and Krishna K. Govender.
J. Mol. Model., 2021, 27, 1 – 20.

Exploring the bioactivity of pentacyclic triterpeniods potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling

Gideon F. Tolufashe, Monsurat M. Lawal, Krishna K. Govender, Francis O. Shode, and Thishana Singh.
J. Mol. Graphics Model., 2021, 105, 107900.

Quantum mechanistic studies of the Oxidation of Ethylene by Rhenium Oxo Complexes

Emmanuel A. Fosu, Collins Obuah, Louis Hamenu, Albert Aniagyei, Michael K. Ainooson and Krishna K. Govender
J. Chem., 2021, https://doi.org/10.1155/2021/7931956.

2020

Computational investigation of the binding characteristics of β-amyloid fibrils

Ephraim F. Marondedze, Krishna K. Govender and Penny P. Govender.
Biophys. Chem., 2020, 256, 106281-1 –106281-13.

Melting point solubility–structure correlations in chiral and racemic model cocrystals

Ornella E. Y. Kilinkissa, Krishna K. Govender and Nikoletta B. Báthori.
Cryst. Eng. Comm., 2020, 22, 2766 – 2771.

A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge as transfer and optical properties

Ephraim M. Kiarii, Krishna K. Govender, Messai A. Mamo and Penny P. Govender.
Curr. Appl. Phys., 2020, DOI: 10.1016/j.cap.2020.06.004.

Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules

Ephraim F. Marondedze, Krishna K. Govender and Penny P. Govender.
J. Mol. Graphics Model., 2020, 101, 107711.

Tuning the Aqueous Solubility, Chemical Reactivity and Absorption Wavelength of Azo Dye through Systematic Adjustment of Molecular Charge Density: A DFT Study

Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender and Penny P. Govender.
Mol. Phys., 2020, 118: 5.

2019

The effects of two-dimensional TiSe2 on the thermoelectric, electronic and optical response of Yb14MnSb11/AlSb9Yb11 heterostructures – A theoretical study

Ephraim M. Kiarii, Krishna K. Govender, Messai A. Mamo and Penny P. Govender.
J. Mol. Graphics Model., 2019, 86, 179 – 191.

A theoretical study of 2D AIN on 3D C4H6N6Ni2 clathrate thermoelectric material composites

Ephraim M. Kiarii, Krishna K. Govender, and Penny P. Govender.
SN Appl. Sci., 2019, 1: 1638.

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

Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender and Penny P. Govender.
Theor. Chem. Acc., 2019, 138: 80.

2018

Insights into the photocatalytic mechanism of Bi2MoO6(010) and g-C3N4/Bi2WO6(010) heterostructures: A hybrid density functional theory study

Francis Opoku, Krishna K. Govender, Cornie G. C. E. van Sittert and Penny P. Govender. Appl. Surf. Sci., 2018, 427, 487 – 498.

DMol3/COSMO-RS Prediction of Aqueous Solubility and Reactivity of Selected Azo Dyes: Effect of Global Orbital Cut-off and COSMO Segment Variation

Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender and Penny P. Govender.
J. Mol. Liquids, 2018, 249, 346 – 360.

Tuning the electronic structures, work functions, optical property and stability of bifunctional hybrid graphene oxide/V-doped NaNbO3 type-II heterostructures: A promising photocatalyst for H2 production

Francis Opoku, Krishna K. Govender, Cornie G. C. E. van Sittert and Penny P. Govender.
Carbon, 2018, 136, 187 – 195.

Recent advances in titanium dioxide/graphene photocatalyst materials as potentials of energy generation

Ephraim M. Kiarii, Krishna K. Govender, Patrick G. Ndungu and Penny P. Govender.
Bull. Mater. Sci., 2018, 41, 1 – 14.

Synergistic effect of opposite polar substituents on selected properties of disperse yellow 119 dye

Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender and Penny P. Govender.
Chem. Phys. Lett., 2018, 704, 55 – 61.

DFT study of Skutterudite CoSb3 and In0.2Co4Sb12 Thermoelectric Heterostructures with 2D-WSe2

Ephraim M. Kiarii, Krishna K. Govender, Messai A. Mamo and Penny P. Govender.
Chemistry Select, 2018, 3, 9336 – 9347.

Hybrid DFT study of MWCNT/Zr-doped SrTiO3 heterostructure: Hydrogen production, electronic properties and charge carrier mediator role of Zr4+ ion

Francis Opoku, Krishna K. Govender, Cornie G. C. E. van Sittert and Penny P. Govender.
Int. J. Hyd. Ener., 2018, 43, 22253 – 22264.

A DFT Study of Disperse Yellow 119 Degradation Mechanism by Hydroxyl Radical Attack

Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender and Penny P. Govender.
Chemistry Select, 2018, 3, 12988 – 12997.

A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D- TiC/2D-Mo2TiC composite material

Ephraim M. Kiarii, Krishna K. Govender, Messai A. Mamo and Penny P. Govender.
Theor. Chem. Acc., 2018, 136, 1 – 15.

2017

The generation of charge carriers in semi conductors – A theoretical study

Ephraim M. Kiarii, Krishna K. Govender, Patrick G. Ndungu and Penny P. Govender.
Chem. Phys. Lett., 2017, 678, 167 – 176.

Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material

Ephraim M. Kiarii, Krishna K. Govender, Patrick G. Ndungu and Penny P. Govender.
Chem. Phys. Lett., 2017, 680, 69 – 77.

Recent Progress in the Development of Semionductor – Based Photocatalyst Materials for Applications in Photocatalytic Water Splitting and Degradation of Pollutants

Francis Opoku, Krishna K. Govender, Cornie G. C. E. van Sittert and Penny P. Govender.
Adv. Sustainable Syst., 2017, 1, 1700006.

Enhancing charge separation and photocatalytic activity of cubic SrTiO3 with perovskite MTaO3(M=Na, K) for environmental remediation via a first-principles hybrid functional study

Francis Opoku, Krishna K. Govender, Cornie G. C. E. van Sittert and Penny P. Govender.
Chemistry Select, 2017, 2, 6304 – 6316.

Enhancing photocatalytic activity for hydrogen production and pollutant degradation by modifying tetragonal ZrO2 with monolayers slab surface of BiVO4, Ag3PO4, SrTiO3 and WO3: A first-principles study

Francis Opoku, Krishna K. Govender, Cornie G. C. E. van Sittert and Penny P. Govender.
Comput. Mat. Sci., 2017, 138, 462 – 473.

A DFT study on the effect of supporting titania on silicia graphene epoxy graphene and carbon nanotubes – Interfacial properties and optical response

Ephraim M. Kiarii, Krishna K. Govender, Patrick G. Ndungu and Penny P. Govender.
Comput. Condensed Matt., 2017, 13, 6 – 16.

Role of MoS2 and WS2 monolayers on photocatalytic hydrogen production and the pollutant degradation of monoclinic BiVO4: a first-principles study

Francis Opoku, Krishna K. Govender, Cornie G. C. E. van Sittert and Penny P. Govender.
New J. Chem., 2017, 41, 11701 –11713.

Understanding the synergistic effects, optical and electronic properties of ternary Fe/C/S-doped TiO2 anatase within the DFT + U approach

Francis Opoku, Krishna K. Govender, Cornie G. C. E. van Sittert and Penny P. Govender.
Int. J. Quant. Chem., 2017, e25595, 1 – 17.

Charge transport, interfacial interactions and synergistic mechanism in BiNbO4/MWO4(M = Zn and Cd) heterostructure for hydrogen production: insights from a DFT+U study

Francis Opoku, Krishna K. Govender, Cornie G. C. E. van Sittert and Penny P. Govender.
Phys. Chem. Chem. Phys., 2017, 19, 28401 – 28413.

A DFT Study on the Transportation of Charge Carriers in Graphene Systems

Ephraim M. Kiarii, Krishna K. Govender, Patrick G. Ndungu and Penny P. Govender.
J. Material Sci. Eng., 2017, 6: 378.

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 hybrid density functional study

Francis Opoku, Krishna K. Govender, Cornie G. C. E. van Sittert and Penny P. Govender.
New J. Chem., 2017, 41, 8140 – 8155.

2014

AM1/d-CB1: A semi- empirical model for QM/MM simulations of chemical glycobiology systems

Krishna K. Govender, Jiali Gao and Kevin J. Naidoo.
J. Chem. Theory Comput., 2014, 10, 4694 –4707.

Evaluating AM1/d-CB1 for Chemical Glycobiology QM/MM simulations

Krishna K. Govender and Kevin J. Naidoo.
J. Chem. Theory Comput., 2014, 10, 4708 –4717.

2011

QTAIM and ETS-NOCV Analyses of Intramolecular CH···HC Interactions in Metal Complexes

Ignacy Cukrowski, Krishna K. Govender, Mariusz P. Mitoraj and Monika Srebro.
J. Phys. Chem. A, 2011, 115, 12746 – 12757.

2010

Density Functional Theory and Isodesmic Reaction Based Prediction of Four Stepwise Protonation Constants, as Log KH(n), for Nitrilotriacetic Acid. The Importance of a Kind and Protonated Form of a Reference Molecule Used

Krishna K. Govender and Ignacy Cukrowski.
J. Phys. Chem. A, 2010, 114, 1868 – 1878.

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

Ignacy Cukrowski and Krishna K. Govender.
Inorg. Chem., 2010, 49, 6931 – 6941.

2009

Density Functional Theory in Prediction of Four Stepwise Protonation Constants for Nitrilotripropanoic Acid (NTPA)

Krishna K. Govender and Ignacy Cukrowski.
J. Phys. Chem. A., 2009, 113, 3639 – 3647.

Secured Previous Funding

1. National Research Foundation Incentive Funding for Rated Researchers (IPRR), Grant Number 118930, 2019 – 2024, R50 000.

2. Technology Innovation Agency, Higher Education Institution (HEI), Seed Funding, Improvement and development of antiviral nutraceutical agents (actiovir & cogalovir) against COVID-19 and HIV/AIDS, 2022, R500 000.

3. Department of Science and Innovation, NICIS-CHPC and DSI Computer Hardware and Coding Project, 2022 – 2024, R4 475 020.

4. University Research Committee (URC) Funding, University of Johannesburg, 2023, R150 000.