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Research article

First published 2020-2

Molecular structures and calculations of reactivity descriptors of new di-organotin (IV) phenoxyacetohydroxamate complexes: Insights from density functional theory

Vineet Kumar Choudhary, Sachin Bhardwaj, Arvind Kumar Bhatt [...]

Journal of Computational Methods in Sciences and Engineering

Open access

Review article

First published 2021-7

Computational studies of the thermodynamic properties,and global and reactivity descriptors of fluorescein dye derivatives in acetonitrile using density functional theory

Juma Mzume Juma, Said AH Vuai

Journal of Chemical Research

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Research article

First published 2026

A comparative DFT investigation of the corrosion inhibition performance of carbohydrate-based mono- and disaccharide derivatives on Al(111)

Ali Bensaddek, Maamar Damous, Hamza Allal [...]

Main Group Chemistry

Open access

Research article

First published 2021-1

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies,natural bond orbital,and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects

Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshamsian [...]

Journal of Chemical Research

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Research article

First published 1998-3

Structural Analysis of a Group of Phytoestrogens for the Presence of a 2-D Geometric Descriptor Associated with Non-genotoxic Carcinogens and Some Estrogens

A. R. Cunningham, H. S. Rosenkranz, G. Klopman

Experimental Biology and Medicine

Open access

Research article

First published 2021-1

A new approach to compute atomic electrophilicity index in terms of Gordy’s electronegativity

Poonam Yadav, Hiteshi Tandon, Babita Malik [...]

Journal of Chemical Research

Free access

Research article

First published 2015-4

Diels–Alder Reactions of α-Cyano α,β-Unsaturated Ketones with 2-Methyl-1,3-Butadiene: DFT Study of Mechanism,Reactivity and Regioselectivity

Azita Nouri, Ehsan Zahedi, Fateme Joneydi Jafari [...]

Progress in Reaction Kinetics and Mechanism

Free access

Research article

First published 2015-7

A joint experimental and theoretical study on ZnO nanocomposites synthesised by a liquid deposition method

N. Mohaghegh, L. Zeidabadi-nejad, M. Tasviri [...]

Progress in Reaction Kinetics and Mechanism

Free access

Research article

First published 2013-1

Summation Solute Hydrogen Bonding Acidity Values for Hydroxyl Substituted Flavones Determined by NMR Spectroscopy

William L. Whaley, Ekua M. Okoso-amaa, Cody L. Womack [...]

Natural Product Communications

Free access

Research article

First published 2019-2

Mechanistic and energetic studies of superparamagnetic iron oxide nanoparticles as a cyclophosphamide anticancer drug nanocarrier: A quantum mechanical approach

Neda Mozayyeni, Ali Morsali, Mohammad Reza Bozorgmehr [...]

Progress in Reaction Kinetics and Mechanism

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