N. K. Nkungli

发表

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

Stanley Numbonui Tasheh, F. Bine, N. K. Nkungli, 2021, Computational Chemistry.

A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents

J. Ghogomu, N. K. Nkungli, 2016 .

In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and kinetics study

J. Ghogomu, A. Fouegue, A. Hassan, 2023, Molecular diversity.

In silico screening of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate and some of its derivatives for their NLO activities using DFT

J. Ghogomu, Stanley Numbonui Tasheh, N. K. Nkungli, 2023, Royal Society Open Science.

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

S. R. Gadre, J. Ghogomu, N. K. Nkungli, 2015, CC 2015.

Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies

J. Ghogomu, N. K. Nkungli, 2017, Journal of Molecular Modeling.

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

J. Ghogomu, E. Younang, D. Mama, 2016, CC 2016.

Theoretical probing of 3d nano metallic clusters as next generation non-linear optical materials

A. Hassan, S. Sumrra, N. K. Nkungli, 2022, Results in Chemistry.

A DENSITY FUNCTIONAL THEORY INVESTIGATION OF D8 TRANSITION METAL(II) (NI, PD, PT) CHLORIDE COMPLEXES OF SOME VIC-DIOXIMES DERIVATIVES

J. Ghogomu, E. Younang, D. Mama, 2017 .

DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease

J. Ghogomu, N. K. Nkungli, 2017 .

A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM

J. Ghogomu, Aymard Didier Tamafo Fouegue, N. K. Nkungli, 2020, Structural Chemistry.

Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics

Muhammad Imran, A. Hassan, S. Sumrra, 2023, Journal of Molecular Modeling.

Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials

M. Javed, A. Mohyuddin, S. U. Hassan, 2022, Structural Chemistry.

DFT investigation on the application of pure and doped X12N12 (X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide

Abdoul Wahabou, Aymard Didier Tamafo Fouegue, N. K. Nkungli, 2022, Royal Society Open Science.

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-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies

F. Bine, N. K. Nkungli, Julius Numbonui Ghogomu, 2018, Bioinorganic chemistry and applications.

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-ylimino]methyl}phenol

J. Ghogomu, N. K. Nkungli, Christelle Herliette Atchialefack Alongamo, 2019, Molecular Physics.

Structural and Antioxidant Properties of Compounds Obtained from Fe2+ Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO Studies

J. Ghogomu, Désiré Bikélé Mama, E. Younang, 2016, Bioinorganic chemistry and applications.

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 by DFT and TD-DFT

J. Ghogomu, Stanley Numbonui Tasheh, Caryne Isabelle Lekeufack Alongamo, 2022, Journal of Chemistry.

Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity

J. Ghogomu, E. Younang, D. Mama, 2017 .

Exohedral Adsorption of N-(4-Methoxybenzylidene) Isonicotinohydrazone Molecule onto X12N12 Nanocages (where X=B and Al) and the Effect on Its NLO Properties by DFT and TD-DFT

J. Ghogomu, A. Fouegue, Stanley Numbonui Tasheh, 2023, Journal of Chemistry.

Theoretical insights into the direct radical scavenging activities of 8-hydroxyquinoline: Mechanistic, thermodynamic and kinetic studies

J. Ghogomu, A. Fouegue, Stanley Numbonui Tasheh, 2021 .

A DFT and TD-DFT study of ESIPT-mediated NLO switching and UV absorption by 2-(2′-hydroxy-5′-methylphenyl)benzotriazole

J. Ghogomu, N. K. Nkungli, Numbonui Stanley Tasheh, 2019, Theoretical Chemistry Accounts.

Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

J. Ghogomu, N. K. Nkungli, 2016 .

DFT exploration: Optical and conduction band switching in indaceno donor moiety and its TiO2 adsorbed complexes for an efficient ON-OFF ratio

A. Hassan, S. Noreen, Saima Noreen, 2023, Materials Science and Engineering: B.

Computational Evaluation of the Structural, Topological, and Solvent Effects on the Nonlinear Optical Properties of 1-Methylurea Butanedioic Acid Crystal

J. Ghogomu, Stanley Numbonui Tasheh, N. K. Nkungli, 2024, Journal of Chemistry.