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Research article

First published 2021-12-22

HOMO-LUMO photosensitization analyses of coronene-cytosine complexes

Mahmoud Mirzaei, Amir Hossein Rasouli

Main Group Chemistry

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Research article

First published 2018-6

Coumarin-based random copolymer

Feride Akman

Journal of Thermoplastic Composite Materials

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Research article

First published 2017-2

Effects of Solvent and Side-Chain Length on the Cycloaddition of Cyclopentadiene to N -alkylmaleimides: A Dft Study

Javad Karimi

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2021-10-05

Comparative study of molecular docking,structural,electronic,vibrational and hydrogen bonding interactions on 4-hydroxy benzo hydrazide (4HBH) and its newly designed derivative [(E)–N ′ -((1H-Pyrrol-2-YL)methylene) –4-hydroxy benzo hydrazide and its isomers (I,II and III)] (potential inhibitors) for COVID-19 protease

Anoop Kumar Pandey, Vijay Singh, Apoorva Dwivedi

Main Group Chemistry

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Research article

First published 2015-7

Implicit and explicit solvent effects on the selectivity of the cycloaddition reaction of cyclopentadiene and methyl acrylate;a theoretical study

Mohammad Khavani, Mohammad Izadyar

Progress in Reaction Kinetics and Mechanism

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 2026

Structural,vibrational,and electronic properties of 2-methyl-5-nitro-1 H -benzimidazole-6-amine: An experimental and theoretical approach

Seda Kulen

Main Group Chemistry

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Research article

First published 2004-8

PLS prediction of hyperpolarizabilities for donor-bridge-acceptor organic systems

A.E. de A. Machado, B. de Barros Neto, A.A. de S. da Gama

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2015-1

A Qm/Mm Study of No Oxidation on the Nanocrystalline Surface of Tungsten Oxide

Mohammad Izadyar, Rahim Balgerdi

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2023-04-05

DFT,molecular docking and ADME prediction of tenofovir drug as a promising therapeutic inhibitor of SARS-CoV-2 M pro

Siyamak Shahab, Masoome Sheikhi, Maksim Khancheuski [...]

Main Group Chemistry

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