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1-4 of 4 results for Conceptual Density Functional Theory

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

Open access

Research article

First published January, 2021

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

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

Journal of Chemical Research

Select article: Quantum mechanochemistry understanding of tribochemical reactions

Restricted access

Review article

First published September, 2009

Quantum mechanochemistry understanding of tribochemical reactions

S. H. Li, V. Palekar

Tribology - Materials,Surfaces & Interfaces

Select article: 1,3-Dipolar Cycloaddition Reactions between Ethyl Diazoacetate and Substituted Alkynes: A Density Functional Theory Study

Free access

Research article

First published September, 2014

1,3-Dipolar Cycloaddition Reactions between Ethyl Diazoacetate and Substituted Alkynes: A Density Functional Theory Study

Javad Tajabadi, Mehdi Bakavoli, Mostafa Gholizadeh [...]

Progress in Reaction Kinetics and Mechanism

Select article: In silico evaluations of phytochemicals from Withania somnifera exhibiting anticancer activity against NAD[P]H-quinone oxidoreductase

Open access

Research article

First published October, 2024

In silico evaluations of phytochemicals from Withania somnifera exhibiting anticancer activity against NAD[P]H-quinone oxidoreductase

Sushma Jahagirdar, Harshini Praveen Kumar, Smitha S Bhat [...]

Human & Experimental Toxicology

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