Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations ()

Ziran Chen, Yujin Zhang, Zhanrong He, Yonghua Guan, Yuan Li, Hongping Li

Computational Chemistry Vol.8 No.4,  October 30, 2020

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In Situ Characterization of Lopinavir by ATR-FTIR Biospectroscopy ()

Alireza Heidari

Computational Chemistry Vol.8 No.3,  July 14, 2020

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Activity Trends in Desoxy Anthrapyrazoles: The Influence of Molar Volume, Polarizability and Lipophilicity of N₂ C₅ Side Chains on Their Anticancer Response ()

Howida A. Hashim, Mohamed Osman M. A. El-Fakii, Ahmed Elsadig M. Saeed

Computational Chemistry Vol.8 No.2,  March 3, 2020

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Erratum to “Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine by Hydrophosphination Regioselective by the DFT Method” [Computational Chemistry 5 (2017) 113-128] ()

Kouadio Valery Bohoussou, Anoubilé Benié, Mamadou Guy-Richard Koné, Affi Baudelaire Kakou, Kafoumba Bamba, Nahossé Ziao

Computational Chemistry Vol.8 No.1,  January 2, 2020

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Mechanistic Study of Anticancer Activity of Some Known Aminopyrimidoisoquinolinequinones via QSAR Classification Methodology ()

Mohamed Osman Elfaki, Mukhtaar Qaaed S. Sultan, Inas Osman Khojali Mohammed

Computational Chemistry Vol.8 No.1,  November 22, 2019

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Development of Predictive QSPR Model of the First Reduction Potential from a Series of Tetracyanoquinodimethane (TCNQ) Molecules by the DFT (Density Functional Theory) Method ()

Fatogoma Diarrassouba, Mawa Koné, Kafoumba Bamba, Yafigui Traoré, Mamadou Guy-Richard Koné, Edja Florentin Assanvo

Computational Chemistry Vol.7 No.4,  October 22, 2019

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Computational Analysis of a Series of Chlorinated Chalcone Derivatives ()

Bradley O. Ashburn

Computational Chemistry Vol.7 No.4,  October 16, 2019

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Structures, Lipophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs Diclofenac, Bromfenac and Amfenac: A Theoretical Study ()

Assoma Amon Benjamine, Bede Affoué Lucie, Yapo Kicho Denis, Bamba El Hadji Sawaliho

Computational Chemistry Vol.7 No.4,  September 30, 2019

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Enumeration of Stereoisomers of Chiral and Achiral Derivatives of Monocyclic Cycloalkanes Having Heteromorphous Alkyl Substituents with Distinct Length k ()

Alphonse Emadak, Ibrahim Mbouombouo Ndassa, Beauregard Thomas Makon, Issofa Patouossa, Robert Martin Nemba

Computational Chemistry Vol.7 No.3,  July 31, 2019

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Quantum Mechanical Studies on the Mode of Hydrogen Bonding, Stability and Molecular Conformations of Phenol-Water Complexes ()

Mrinal Jyoti Bezbaruah, Shruti Sharma, Benzir Ahmed, Bipul Bezbaruah

Computational Chemistry Vol.7 No.3,  July 4, 2019

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Computation of Structure Activity and Design of Chalcone Derivatives ()

Yan Jiang, Qi Yang, Shuping Zhang

Computational Chemistry Vol.7 No.2,  April 24, 2019

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Photofading of Derivatives of Paraben (PHB) by AM1 and PM3 Methods: A Theoretical Study ()

Krzysztof Wojciechowski, Lucjan Szuster

Computational Chemistry Vol.7 No.2,  April 23, 2019

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Computational Analysis of Theacrine, a Purported Nootropic and Energy-Enhancing Nutritional Supplement ()

Bradley O. Ashburn, Diana J. Le, Corin K. Nishimura

Computational Chemistry Vol.7 No.1,  December 28, 2018

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Molecular Modeling and Synthesis of Ethyl Benzyl Carbamates as Possible Ixodicide Activity ()

Vázquez-Valadez Víctor Hugo, Hernández-S. Manuel Alejandro, Velázquez-S. Ana María, Rosales-H. María, Leyva-R. Marco Antonio, Prado-O. María Guadalupe, Muñoz-G. Marco Antonio, Alba-H. Fernando, Abrego Víctor, Cruz-A. Diego, Ángeles Enrique

Computational Chemistry Vol.7 No.1,  December 21, 2018

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Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application ()

Nyanda Madili, Alexander Pogrebnoi, Tatiana Pogrebnaya

Computational Chemistry Vol.6 No.4,  October 31, 2018

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Quantum Mechanical Study on the π-π Stacking Interaction and Change in Conformation of Phenolic Systems with Different Intermolecular Rotations ()

Ibrahim Ali, Shruti Sharma, Bipul Bezbaruah

Computational Chemistry Vol.6 No.4,  October 20, 2018

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Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives ()

Affoué Lucie Bédé, Amon Benjamine Assoma, Kicho Denis Yapo, Mamadou Guy-Richard Koné, Soleymane Koné, Mawa Koné, Boka Robert N’Guessan, El-Hadji Sawaliho Bamba

Computational Chemistry Vol.6 No.3,  July 25, 2018

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Conversion of 3,4-Dihydroxypyrrolidine-2,5-Dione to Maleimide through Tosylation and Mechanism Study by DFT ()

Maocai Yan, Zhen Zhang, Jinhui Zhou, Wei Li, Shuai Fan, Zhaoyong Yang

Computational Chemistry Vol.6 No.3,  July 23, 2018

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Molecular Structure, Electronic Structure, Properties and Analyses of Five Azopyridine Ruthenium Complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl₂(4,6-Dimethyl-Phenylazopyridine)₂ as Potential Cancer Drugs: DFT and TD-DFT Investigations ()

Nobel Kouakou N’Guessan, Kafoumba Bamba, Ouattara Wawohinlin Patrice, Nahossé Ziao

Computational Chemistry Vol.6 No.3,  July 4, 2018

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Theoretical Investigations on the π-π Stacking Interactions in Phenol-Water Complexes ()

Shruti Sharma, Mrinal J Bezbaruah, Ibrahim Ali, Mahasweta Choudhury, Bipul Bezbaruah

Computational Chemistry Vol.6 No.2,  April 30, 2018

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