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Research article

First published 2021-05-10

Ionization of NO by superhalogens: DFT and QTAIM approaches

Ambrish Kumar Srivastava

Main Group Chemistry

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Research article

First published 2014-1

AIM-UC: An application for QTAIM analysis

D. Vega, D. Almeida

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2022-04-08

Homo pair formations of thiobarbituric acid: DFT calculations and QTAIM analysis

Leila Fatahiyan, Afshin Taghva Manesh, Nasrin Masan Abadi

Main Group Chemistry

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Research article

First published 2022-07-12

A detailed kinetic study on the tautomerization reactions of barbituric acid: A combined DFT-QTAIM analysis

Narjes Hajali, Afshin Taghva Manesh, Ahmad Seif

Main Group Chemistry

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Research article

First published 2022-07-12

Molecular interactions of indomethacin and amino acids: Computational approach

Ali Parkan, Mahmoud Mirzaei, Naser Tavakoli [...]

Main Group Chemistry

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Research article

First published 2024-11

Theoretical investigation of the adsorption behavior of dibenzothiophene molecule on the surface of the pristine boron nitride nanosheet

Mehrnoosh Khaleghian, Masoome Sheikhi, Siyamak Shahab [...]

Main Group Chemistry

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Research article

First published

Quantum chemical studies on cocsuline using density functional theory and its docking into dihydrofolate reductase receptor

Ambrish Kumar Srivastava, Abhishek Kumar, Neeraj Misra

Main Group Chemistry

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Research article

First published 2022-09-20

Density functional theory investigation of ozone gas uptake by a BeO nanoflake

Saade Abdalkareem Jasim, Ghulam Yasin, Mohammad Javed Ansari [...]

Main Group Chemistry

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Research article

First published 2021-12-22

Platinum complexation with glutamate amino acid: Computational study

Seyedehdelaram Jahani, Mina Ghiasi

Main Group Chemistry

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Research article

First published 2022-07-12

DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B 12 N 12 nanocluster

Ebrahim Balali, Sara Sandi, Masoome Sheikhi [...]

Main Group Chemistry

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