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Research article

First published 2019-11

The synthesis and spectroscopic characterization of (+)-demethoxyaspidospermine: Density functional theory calculations of the structural,electronic,and non-linear optic and spectroscopic properties

Goncagül Serdaroğlu, Nesimi Uludağ

Journal of Chemical Research

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Research article

First published 2014-9

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

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Research article

First published 2019-9

Electronic structure,reactivity,and Hirshfeld surface analysis of carvone

Rumyana Yankova, Milen Dimov, Krasimira Dobreva [...]

Journal of Chemical Research

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Research article

First published 2006-9

Outer valence orbital response to proton positions in prototropic tautomers of adenine

Saumitra Saha, Feng Wang, Célia Fonseca Guerra [...]

Journal of Computational Methods in Sciences and Engineering

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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 2022-04-08

Interaction of cisplatin anticancer drug with C 20 bowl: DFT investigation

Reza Ghiasi, Alireza Valizadeh

Main Group Chemistry

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Research article

First published 2023

LC-MS Analysis,Computational Investigation,and Antimalarial Studies of Azadirachta indica Fruit

Kolade O Faloye, Stephen A Adesida, Samuel A Oguntimehin [...]

Bioinformatics and Biology Insights

Open access

Research article

First published 2024-10

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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Research article

First published 2014-6

Density Functional Theory Study on the Mechanism of Absorption of CO 2 by the Ionic Liquid 1-Butyl-3-Methylimidazolium Acetate

Chen Yan-Fe, Cui Yan-Hong, Deng Dong-Shun [...]

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2020-8

Quantum chemical calculations of a novel Specie – Boron Nano Bucket (B16) and the interaction of its complex (B15-Li) with drug Resorcinol

Anoop Kumar Pandey, Vijay Singh, Apoorva Dwivedi

Journal of Computational Methods in Sciences and Engineering

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