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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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Research article

First published 2022-04-08

Adsorption of doxepin drug on the surface of B 12 N 12 and Al 12 N 12 nanoclusters: DFT and TD-DFT perspectives

Ebrahim Balali, Sanaz Davatgaran, Masoome Sheikhi [...]

Main Group Chemistry

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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 2022-12-20

The study of Letrozole adsorption upon CCT nanotube: A DFT/TD-DFT and spectroscopic (excited states and UV/Vis)

Nasrin Masnabadi

Main Group Chemistry

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Research article

First published 2007-9

Na N + (N ⩽ 12) clusters fragmentation channels: A conceptual DFT approach

Gregorio Guzmán-Ramírez, Agustín Segovia-Ríos, Jorge Sierra-Arellano [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2025-8

Solubility of Mercaptopurine as an anti-cancer drug in green solvents by spectral studies and DFT

Mahsa Mahmoudi Karamjavan, Alireza Monadi Sefidan, Maziar Noei

Main Group Chemistry

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Research article

First published 2013-9

A DFT Study on the 1,3-Dipolar Cycloaddition of Benzonitrile Oxide and N -Ethylmaleimide

Mohammad Reza Zardoost, Seyyed Amir Siadati, Bahram Ghadiri Oghani

Progress in Reaction Kinetics and Mechanism

Free access

Research article

First published 2012-9

A DFT Study on the Cycloaddition of Dimethyl Acetylenedicarboxylate and 3,4-dihydroisoquinoline-N-oxide

Mohammad Reza Zardoost, Seyyed Amir Siadati

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2014-1

DFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene

Milagros Velásquez, Alba B. Vidal, Anelisse Bastardo [...]

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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