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Computational Chemistry

ISSN Print: 2332-5968

ISSN Online: 2332-5984

主页: http://www.scirp.org/journal/cc

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Theoretical Investigation on the Stability and Reactivity of Imidazo [1,2-a] Pyridine N-Acylhydrazone Derivatives Using Density Functional Theory

Camara Tchambaga Etienne, Sangare Kassoum, Dosso Ouehi, Ablo Evrard, Sekou Diomande, Souleymane Coulibaly, Siomenan Coulibali

Prediction of the Photofading of Selected Derivatives of 5-(4-X-Phenylazo)-3-Cyano-1-(H or Ethyl)-6-Hydroxy-4-Methyl-2-Pyridone: Theoretical Studies, Comparison of AM1 and PM3 Methods

Krzysztof Wojciechowski, Lucjan Szuster

SEAr Mechanism of the Products of 1,2-Dimethoxybenzene and a Captodative Olefin: A Theoretical Approach

René Santana-García, Judit Avi？a-Verduzco, Rafael Herrera-Bucio, Pedro Navarro-Santos

Designing Artemisinins with Antimalarial Potential, Combining Molecular Electrostatic Potential, Ligand-Heme Interaction and Multivariate Models

Josué de Jesus Oliveira Araújo, Ricardo Morais de Miranda, Jeferson Stiver Oliveira de Castro, Antonio Florêncio de Figueiredo, Ana Cecília Barbosa Pinheiro, Sílvia Simone dos Santos Morais, Marcos Antonio Barros dos Santos, Andréia de Lourdes Ribeiro Pinheiro, Andréia de Lourdes Ribeiro Pinheiro, Fábio dos Santos Gil, Heriberto Rodrigues Bitencourt, Gustavo Nery Ramos Alves, José Ciríaco Pinheiro

Detailed Quantum Mechanical QSAR Analysis of Certain Aminopyrimidoisoquinolinequinones with Anticancer Activity

Mukhtaar Qaaed S. Sultan, Mohamed Osman El-Faki, Inas Osman Khojali Mohammed

A TD-DFT Study for the Excited State Calculations of Microhydration of N-Acetyl-Phenylalaninylamide (NAPA)

Md. Alauddin, Joya Dotta Ripa

Functionality of Covalent Organic Framework (COF) in Gas Storage Application: First Principal Study

Mashael Alharbi, Raghad Aljohani, Raghad Alzahrani, Yara Alsufyani, Nuha Alsumani

Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity

Chiépi Nadège Dominique Dou, Georges Stéphane Dembele, Mamadou Guy-Richard Kone, Nanou Tiéba Tuo, Fandia Konate, Adama Niare, Panaghiotis Karamanis, Nahossé Ziao

DFT-Based Chemical Reactivity Descriptors, Pharmacokinetics and Molecular Docking Studies of Thymidine Derivatives

Mohammad Ahad Hossain, Shahin Sultana, Mohammad Mazherul Islam, Sonia Akhter, Faria Nur, Fatima Majabin, Kantom Islam, Kazi Jawad Hossain, Yasuhiro Ozeki, Sarkar M. A. Kawsar

Comparison of Molecular Properties (Stabilities, Reactivity and Interaction) of Manzamenones and Two Antimalarial Drugs (Quinine and Artemisinin) Using Mixed Method Calculations (ONIOM) and DFT (B3LYP)

Atse Adepo Jacques, Kone Soleymane, Diomande Sékou, Bamba El-Hadji Sawaliho

In Silico Docking of Rhodanine Derivatives and 3D-QSAR Study to Identify Potent Prostate Cancer Inhibitors

Koffi Alexis Respect Kouassi, Adenidji Ganiyou, Diomande Gbe Gondo Didier, Anoubilé Benié, Ziao Nahossé

Catechin and Epicatechin. What’s the More Reactive?

Essoh Akpa Eugène, N’guessan Boka Robert, Adenidji Ganiyou, Yapo Kicho Denis, Adjou Ané, Bamba El Hadji Sawaliho

Quantitative Structure-Activity Relationship Study of a Benzimidazole-Derived Series Inhibiting Mycobacterium tuberculosis H37Rv

Georges Stéphane Dembélé, Mamadou Guy-Richard Koné, Fandia Konate, Doh Soro, Nahossé Ziao

The Oryzenin’s Effect on Di, Tri and Quadri-Saccharide Degradation. An Investigation by a Mixed Method: ONIOM (DFT/B3LYP/6 - 31 + G(d, p): AM1)

N’guessan Boka Robert, Bamba El Hadji Sawaliho, Koffi Kouassi Alain

Mechanism of Degradation of Rice Starch Amylopectin by Oryzenin Using ONIOM Quantum Calculations [DFT/B3LYP/6-31+G(D, P): AM1]

Bamba El Hadji Sawaliho, N’Guessan Boka Robert

Vibrational Spectroscopic Investigations, Electronic Properties, Molecular Structure and Quantum Mechanical Study of an Antifolate Drug: Pyrimethamine

Pélagie Manwal A Mekoung, Bel Youssouf G. Mountessou, Maraf B. Mbah, Martin Signe, Auguste Abouem A Zintchem, Charles P. N. Nanseu, Ibrahim N. Mbouombouo

A Statistical Evaluation of Uncoupling Protein 1 in the Limited Area of Brown Adipose Tissue by Immunoelectron Microscopy

Xiaomin Dong, Seiichi Chiba, Tatsuo Shimada, Fumihiko Hamada

Prediction of Anti-Inflammatory Activity of a Series of Pyrimidine Derivatives, by Multiple Linear Regression and Artificial Neural Networks

Yafigui Traoré, Jean Missa Ehouman, Mamadou Guy-Richard Koné, Donourou Diabaté, Nahossé Ziao

DFT Study of Dimerization Sites in Imidazo[1,2-a]pyridinyl-chalcone Series

Bibata Konate, Sopi Thomas Affi, Nahossé Ziao

Computational Stimulation and Experimental Study on Corrosion Inhibition Qualities of Emilia sonchifolia Leaf Extract for Copper (CU131729) in Hydrochloric Acid

Raphael S. Oguike, Omolara Oni, Aisha U. Barambu, Davoud Balarak, Toma Buba, Chioma U. Okeke, Lawrence S. Momoh, Shakede Onimisi, Williams J. Nwada

Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies

Fritzgerald Kogge Bine, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli

Theoretical Studies of Photodynamic Therapy Properties of Azopyridine δ-OsCl2(Azpy)2 Complex as a Photosensitizer by a TDDFT Method

Wawohinlin Patrice Ouattara, Kafoumba Bamba, Affi Sopi Thomas, Fatogoma Diarrassouba, Lamoussa Ouattara, Massapihanhoro Pierre Ouattara, Kouakou Nobel N'guessan, Mamadou Guy Richard Kone, Charles Guillaume Kodjo, Nahossé Ziao

Hydrogen Bonds Sites of Amylose or Amylopectin from Starch at the ONION Level (B3LYP/6-311++G [d, p]: AM1)

Ablé Anoh Valentin, N’Guessan Boka Robert, Bamba El Hadji Sawaliho

Comparative Theoretical Studies of the Reactivity and Stability of Selected Groups of Isomers with Carbon-Oxygen and Carbon-Nitrogen Bonds

Issofa Patouossa, Eric N. Njabon, Alphonse Emadak, Naomi Zshika

Theoretical Determination of Influence of the Metallic State of Oxidation toward Cytotoxic Activity: Case of Ruthenium Complexes

Bamba Kafoumba, Ouattara Wawohinlin Patrice, Diarrassouba Fatogoma, Lamoussa Ouattara, Massapihanhoro Pierre Ouattara, Kouakou Nobel N’guessan, Ehouman Ahissan Donatien, Ziao Nahossé

A Proposed Stereochemical Mechanism for the Improved Preparation of Maleic Anhydride Cycloadduct of CLA

Jieyu He, Jiashu Liao, Junyan Qu

Computational Study of the Interactions between Antimalarial Chemotherapies with Folate Pathway Receptors and Telomerase Reverse Transcriptase

Djogang Lucie Karelle, Forlemu Neville, Emadak Alphonse, Njabon Njankwa Eric, Issofa Patouossa, Nenwa Justin

Investigation of the Antioxidant and UV Absorption Properties of 2-(2’-hydroxy-5’-methylphenyl)-benzotriazole and Its Ortho-Substituted Derivatives via DFT/TD-DFT

Numbonui Stanley Tasheh, Aymard Didier Tamafo Fouegue, Julius Numbonui Ghogomu

A Quantum Chemical Screening of Two Imidazole-Chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study

Fritzgerald Kogge Bine, Numbonui Stanley Tasheh, Julius Numbonui Ghogomu

Application of the Screened Hydrogenic Model to Light Atoms

Robert W. Smithwick

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

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

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

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

In Situ Characterization of Lopinavir by ATR-FTIR Biospectroscopy

Alireza Heidari

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

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, Mu？oz-G. Marco Antonio, Alba-H. Fernando, Abrego Víctor, Cruz-A. Diego, ángeles Enrique

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

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

Computation of Structure Activity and Design of Chalcone Derivatives

Yan Jiang, Qi Yang, Shuping Zhang

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

Krzysztof Wojciechowski, Lucjan Szuster

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

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 Analysis of a Series of Chlorinated Chalcone Derivatives

Bradley O. Ashburn

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

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

Quantum Chemical Studies of Some Hydrazone Derivatives

Mahougbe T. A. Kpota Houngue, Maurice N’bouke, Bardieu Atchade, Rodrigue Chabi Doco, Urbain A. Kuevi, Gaston A. Kpotin, Salomé D. S. Kpoviessi, Yacole G. S. Atohoun, Michael Badawi, Jean-Baptiste Mensah

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

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

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

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

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

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

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