| Theoretical analysis of the binding of iron (III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies NK Nkungli, JN Ghogomu Journal of Molecular Modeling 23, 1-20, 2017 | 117 | 2017 |
| Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials AU Hassan, A Mohyuddin, C Güleryüz, S Nadeem, NK Nkungli, ... Structural Chemistry 34 (2), 399-412, 2023 | 33 | 2023 |
| DFT and TD-DFT study of Bis [2-(5-Amino-[1, 3, 4]-oxadiazol-2-yl) Phenol](Diaqua) M (II) complexes [M= Cu, Ni and Zn]: electronic structures, properties and analyses NK Nkungli, JN Ghogomu, LN Nogheu, SR Gadre Computational Chemistry 3 (3), 29-44, 2015 | 29 | 2015 |
| DFT studies and topological analyses of electron density on acetophenone and propiophenone thiosemicarbazone derivatives as covalent inhibitors of falcipain-2, a major … JN Ghogomu, NK Nkungli Physical Chemistry Research 5 (4), 795-817, 2017 | 25 | 2017 |
| Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics AU Hassan, SH Sumrra, G Mustafa, M Zubair, A Mohyuddin, NK Nkungli, ... Journal of Molecular Modeling 29 (3), 74, 2023 | 21 | 2023 |
| DFT investigation on the application of pure and doped X12N12 (X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide BL Ndjopme Wandji, AD Tamafo Fouegue, NK Nkungli, RA Ntieche, ... Royal Society Open Science 9 (4), 211650, 2022 | 21 | 2022 |
| DFT-based study of the impact of transition metal coordination on the charge transport and nonlinear optical (NLO) properties of 2-{[5-(4-nitrophenyl)-1, 3, 4-thiadiazol-2 … CHA Alongamo, NK Nkungli, JN Ghogomu Molecular Physics 117 (18), 2577-2592, 2019 | 21 | 2019 |
| Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4‐Methoxyacetophenone Thiosemicarbazone: A DFT Study NK Nkungli, JN Ghogomu Journal of Theoretical Chemistry 2016 (1), 7909576, 2016 | 19 | 2016 |
| A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM AD Tamafo Fouegue, JH Nono, NK Nkungli, JN Ghogomu Structural Chemistry 32, 353-366, 2021 | 18 | 2021 |
| A DFT and TD-DFT study of ESIPT-mediated NLO switching and UV absorption by 2-(2′-hydroxy-5′-methylphenyl) benzotriazole NS Tasheh, NK Nkungli, JN Ghogomu Theoretical Chemistry Accounts 138, 1-17, 2019 | 18 | 2019 |
| Structural and Antioxidant Properties of Compounds Obtained from Fe2+ Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO Studies AD Tamafo Fouegue, JN Ghogomu, D Bikélé Mama, NK Nkungli, ... Bioinorganic Chemistry and Applications 2016 (1), 8636409, 2016 | 15 | 2016 |
| A DFT Study of Some Structural and Spectral Properties of 4‐Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial … JN Ghogomu, NK Nkungli Advances in Chemistry 2016 (1), 9683630, 2016 | 14 | 2016 |
| Structural, spectral (IR and UV/Visible) and thermodynamic properties of some 3d transition metal (II) chloride complexes of glyoxime and Its derivatives: A DFT and TD-DFT study LN Nogheu, JN Ghogomu, DB Mama, NK Nkungli, E Younang, SR Gadre Computational Chemistry 4 (04), 119, 2016 | 13 | 2016 |
| Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2, 2′(1E, 1′ E)‐(ethane‐1, 2‐diylbis (azan‐1‐yl‐1‐ylidene)) bis (phenylmethan‐1‐yl‐1 … FK Bine, NK Nkungli, TS Numbonui, J Numbonui Ghogomu Bioinorganic chemistry and applications 2018 (1), 4510648, 2018 | 12 | 2018 |
| Theoretical probing of 3d nano metallic clusters as next generation non-linear optical materials AU Hassan, SH Sumrra, NK Nkungli, C Güleryüz Results in Chemistry 4, 100627, 2022 | 11 | 2022 |
| Structural, Electronic, and Charge Transport Properties of New Materials based on 2‐(5‐Mercapto‐1, 3, 4‐Oxadiazol‐2‐yl) Phenol for Organic Solar Cells and Light Emitting Diodes … CIL Alongamo, SN Tasheh, NK Nkungli, FK Bine, JN Ghogomu Journal of Chemistry 2022 (1), 1802826, 2022 | 11 | 2022 |
| In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and … NK Nkungli, ADT Fouegue, SN Tasheh, FK Bine, AU Hassan, ... Molecular Diversity 28 (2), 475-496, 2024 | 10 | 2024 |
| Quantum chemical investigation on the antioxidant activity of neutral and anionic forms of juglone: metal chelation and its effect on radical scavenging activity AD Fouegue Tamafo, JN Ghogomu, NK Nkungli, D Bikélé Mama, ... Journal of Chemistry 2017 (1), 3281684, 2017 | 10 | 2017 |
| In silico screening of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate and some of its derivatives for their NLO activities using DFT DE Kiven, NK Nkungli, SN Tasheh, JN Ghogomu Royal Society Open Science 10 (1), 220430, 2023 | 9 | 2023 |
| Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl) Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies FK Bine, SN Tasheh, NK Nkungli Computational Chemistry 9 (1), 37-63, 2020 | 7 | 2020 |
