Top Cited Articles
(69 articles with 535 citations as of July 2024)

• Quantum Chemical Studies of Endofullerenes (M@C60) Where M = H2O, Li+, Na+, K+, Be2+, Mg2+, and Ca2+, Computational Chemistry, Vol.2 No.4, 2014
• Osmair Vital de Oliveira, Arlan da Silva Gonçalves
• Citations: 42 (Details)

• Oxidation and Complexation-Based Spectrophotometric Methods for Sensitive Determination of Tartrazine E102 in Some Commercial Food Samples, Computational Chemistry, Vol.4 No.2, 2016
• Magda M. S. Saleh, Elham Y. Hashem, Najat O. A. Al- Salahi
• Citations: 35 (Details)

• NBO Population Analysis and Electronic Calculation of Four Azopyridine Ruthenium Complexes by DFT Method, Computational Chemistry, Vol.5 No.1, 2017
• N’Guessan Kouakou Nobel, Kafoumba Bamba, Ouattara Wawohinlin Patrice, Nahossé Ziao
• Citations: 28 (Details)

• Density Functional Theory Study of Exohedral Carbon Atoms Effect on Electrophilicity of Nicotine: Comparative Analysis, Computational Chemistry, Vol.4 No.1, 2016
• S. Dheivamalar, L. Sugi, K. Ambigai
• Citations: 27 (Details)

• DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses, Computational Chemistry, Vol.3 No.3, 2015
• Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, Ludovid Ngouo Nogheu, Shridhar Ramachandra Gadre
• Citations: 27 (Details)

• Determination of Band Structure of Gallium-Arsenide and Aluminium-Arsenide Using Density Functional Theory, Computational Chemistry, Vol.4 No.3, 2016
• J. A. Owolabi, M. Y. Onimisi, S. G. Abdu, G. O. Olowomofe
• Citations: 21 (Details)

• A Novel Spectrophotometric Method for Determination of Gabapentin in Pharmaceutical Formulations Using 2,5-Dihydroxybenzaldehyde, Computational Chemistry, Vol.2 No.2, 2014
• Magda S. Saleh, Ahmed K. Youssef, Elham Y. Hashem, Doaa A. Abdel-Kader
• Citations: 20 (Details)

• On the Accuracy of the Complete Basis Set Extrapolation for Anionic Systems: A Case Study of the Electron Affinity of Methane, Computational Chemistry, Vol.2 No.2, 2014
• Alejandro Ramírez-Solís
• Citations: 17 (Details)

• Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy, Computational Chemistry, Vol.2 No.1, 2014
• Maria Hr. Vakarelska-Popovska, Zhivko As. Velkov
• Citations: 17 (Details)

• Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives, Computational Chemistry, Vol.6 No.3, 2018
• 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
• Citations: 16 (Details)

• DFT Study of Monochlorinated Pyrene Compounds, Computational Chemistry, Vol.2 No.3, 2014
• Ehab AlShamaileh
• Citations: 15 (Details)

• Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation, Computational Chemistry, Vol.3 No.1, 2015
• Dan A. Lerner, Constantin Balaceanu-Stolnici, Josette Weinberg, Luminita Patron
• Citations: 13 (Details)

• DFT Cancer Energy Barrier and Spectral Studies of Aspirin, Paracetamol and Some Analogues, Computational Chemistry, Vol.2 No.1, 2014
• Anwar El-Shahawy
• Citations: 12 (Details)

• Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP, Computational Chemistry, Vol.1 No.1, 2013
• Josette Weinberg, Dan A. Lerner
• Citations: 12 (Details)

• Structural, Spectral (IR and UV/Visible) and Thermodynamic Properties of Some 3d Transition Metal(II) Chloride Complexes of Glyoxime and Its Derivatives: A DFT and TD-DFT Study, Computational Chemistry, Vol.4 No.4, 2016
• Ludovid Ngouo Nogheu, Julius Numbonui Ghogomu, Desire Bikele Mama, Nyiang Kennet Nkungli, Elie Younang, Shridhar Ramachandra Gadre
• Citations: 11 (Details)

• Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation, Computational Chemistry, Vol.4 No.1, 2016
• Masoud Karimi
• Citations: 11 (Details)

• Molecular Modeling and Synthesis of Ethyl Benzyl Carbamates as Possible Ixodicide Activity, Computational Chemistry, Vol.7 No.1, 2019
• 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
• Citations: 11 (Details)

• A Complete DFT, TD-DFT and Non-Linear Optical Property Study on 6-Amino-2-Methylpyridine-3-Carbonitrile, Computational Chemistry, Vol.5 No.3, 2017
• Durai Sakthi, Madhu Prakasam, Annamalai Prakasam, Santhanam Sivakumar, Ponnusamy Munusamy Anbarasan
• Citations: 10 (Details)

• First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube, Computational Chemistry, Vol.5 No.4, 2017
• Wenyu Wang, Jiangang Xu, Yunguang Zhang, Guixia Li
• Citations: 10 (Details)

• Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application, Computational Chemistry, Vol.6 No.4, 2018
• Nyanda Madili, Alexander Pogrebnoi, Tatiana Pogrebnaya
• Citations: 9 (Details)

• Catechin and Epicatechin. What’s the More Reactive?, Computational Chemistry, Vol.10 No.2, 2022
• Essoh Akpa Eugène, N’guessan Boka Robert, Adenidji Ganiyou, Yapo Kicho Denis, Adjou Ané, Bamba El Hadji Sawaliho
• Citations: 9 (Details)

• Computational Stimulation and Experimental Study on Corrosion Inhibition Qualities of Emilia sonchifolia Leaf Extract for Copper (CU131729) in Hydrochloric Acid, Computational Chemistry, Vol.9 No.1, 2021
• Raphael S. Oguike, Omolara Oni, Aisha U. Barambu, Davoud Balarak, Toma Buba, Chioma U. Okeke, Lawrence S. Momoh, Shakede Onimisi, Williams J. Nwada
• Citations: 8 (Details)

• A Theoretical Investigation of Gas Phase OH-Initiated Acenaphthylene Degradation Reaction, Computational Chemistry, Vol.5 No.1, 2017
• Xin Mao, Sufan Wang, Yucheng Huang, Tao Zhou
• Citations: 8 (Details)

• SARs Investigation of α-, β-, γ-, δ-, ε-RuCl₂(Azpy)₂ Complexes as Antitumor Drugs, Computational Chemistry, Vol.4 No.1, 2016
• Kafoumba Bamba, Ouattara Wawohinlin Patrice, N’Guessan Kouakou Nobel, Nahossé Ziao
• Citations: 8 (Details)

• Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations, Computational Chemistry, Vol.2 No.2, 2014
• Todor Dudev
• Citations: 8 (Details)

• 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, Computational Chemistry, Vol.9 No.1, 2021
• Fritzgerald Kogge Bine, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli
• Citations: 7 (Details)

• 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, Computational Chemistry, Vol.9 No.4, 2021
• Fritzgerald Kogge Bine, Numbonui Stanley Tasheh, Julius Numbonui Ghogomu
• Citations: 7 (Details)

• Computational Analysis of a Series of Chlorinated Chalcone Derivatives, Computational Chemistry, Vol.7 No.4, 2019
• Bradley O. Ashburn
• Citations: 6 (Details)

• Quantum Mechanical Study on the π-π Stacking Interaction and Change in Conformation of Phenolic Systems with Different Intermolecular Rotations, Computational Chemistry, Vol.6 No.4, 2018
• Ibrahim Ali, Shruti Sharma, Bipul Bezbaruah
• Citations: 6 (Details)

• 2D-QSAR Study of a Series of Pyrazoline-Based Anti-Tubercular Agents Using Genetic Function Approximation, Computational Chemistry, Vol.3 No.4, 2015
• Hemal M. Soni, Popatbhai K. Patel, Mahesh T. Chhabria, Dharmraj N. Rana, Bhushan M. Mahajan, Pathik S. Brahmkshatriya
• Citations: 6 (Details)

• Quantum Chemistry Prediction of Molecular Lipophilicity Using Semi-Empirical AM1 and Ab Initio HF/6-311++G Levels, Computational Chemistry, Vol.5 No.1, 2017
• Ouanlo Ouattara, Nahossé Ziao
• Citations: 5 (Details)

• Theoretical Investigations on the π-π Stacking Interactions in Phenol-Water Complexes, Computational Chemistry, Vol.6 No.2, 2018
• Shruti Sharma, Mrinal J Bezbaruah, Ibrahim Ali, Mahasweta Choudhury, Bipul Bezbaruah
• Citations: 5 (Details)

• DFT Study of Dimerization Sites in Imidazo[1,2-a]pyridinyl-chalcone Series, Computational Chemistry, Vol.9 No.1, 2021
• Bibata Konate, Sopi Thomas Affi, Nahossé Ziao
• Citations: 5 (Details)

• Investigation of the Antioxidant and UV Absorption Properties of 2-(2’-hydroxy-5’-methylphenyl)-benzotriazole and Its Ortho-Substituted Derivatives via DFT/TD-DFT, Computational Chemistry, Vol.9 No.3, 2021
• Numbonui Stanley Tasheh, Aymard Didier Tamafo Fouegue, Julius Numbonui Ghogomu
• Citations: 4 (Details)

• In Silico Docking of Rhodanine Derivatives and 3D-QSAR Study to Identify Potent Prostate Cancer Inhibitors, Computational Chemistry, Vol.10 No.2, 2022
• Koffi Alexis Respect Kouassi, Adenidji Ganiyou, Diomande Gbe Gondo Didier, Anoubilé Benié, Ziao Nahossé
• Citations: 4 (Details)

• Structures, Lipophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs Diclofenac, Bromfenac and Amfenac: A Theoretical Study, Computational Chemistry, Vol.7 No.4, 2019
• Assoma Amon Benjamine, Bede Affoué Lucie, Yapo Kicho Denis, Bamba El Hadji Sawaliho
• Citations: 4 (Details)

• Mechanistic Study of Anticancer Activity of Some Known Aminopyrimidoisoquinolinequinones via QSAR Classification Methodology, Computational Chemistry, Vol.8 No.1, 2020
• Mohamed Osman Elfaki, Mukhtaar Qaaed S. Sultan, Inas Osman Khojali Mohammed
• Citations: 4 (Details)

• Hydrogen Bonds Sites of Amylose or Amylopectin from Starch at the ONION Level (B3LYP/6-311++G [d, p]: AM1), Computational Chemistry, Vol.9 No.1, 2021
• Ablé Anoh Valentin, N’Guessan Boka Robert, Bamba El Hadji Sawaliho
• Citations: 4 (Details)

• Theoretical Determination of Influence of the Metallic State of Oxidation toward Cytotoxic Activity: Case of Ruthenium Complexes, Computational Chemistry, Vol.9 No.2, 2021
• Bamba Kafoumba, Ouattara Wawohinlin Patrice, Diarrassouba Fatogoma, Lamoussa Ouattara, Massapihanhoro Pierre Ouattara, Kouakou Nobel N’guessan, Ehouman Ahissan Donatien, Ziao Nahossé
• Citations: 4 (Details)

• 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, Vol.5 No.3, 2017
• Kouadio Valery Bohoussou, Anoubilé Benié, Mamadou Guy-Richard Koné, Affi Baudelaire Kakou, Kafoumba Bamba, Nahossé Ziao
• Citations: 4 (Details)

• Quantum Chemical Characterization of Hydrogen Bonding Sites in Three 4-(4-Halo-Phenyl)-6-(Furan-2-yl) Pyrimidin-2-Amine Derivatives, Computational Chemistry, Vol.5 No.3, 2017
• Yafigui Traore, Kafoumba Bamba, Nahossé Ziao, Sopi Thomas Affi, Mamadou Guy-Richard Kone
• Citations: 4 (Details)

• Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation, Computational Chemistry, Vol.5 No.2, 2017
• Juan Frau, Daniel Glossman-Mitnik
• Citations: 3 (Details)

• Structural and Spectral (IR, NMR and UV/Visible) Properties of Newly Designed Boronic Acid Derivatives Containing DO3A Sensitive to Uranyl Ion: A DFT and TD-DFT Study, Computational Chemistry, Vol.5 No.4, 2017
• Kübra Sarikavak, Fatma Sevin
• Citations: 3 (Details)

• Omega and Cluj-Ilmenau Indices of Hydrocarbon Molecules “Polycyclic Aromatic Hydrocarbons PAHk”, Computational Chemistry, Vol.4 No.4, 2016
• M. R. Rajesh Kanna, R. Pradeep Kumar, Muhammad Kamran Jamil, Mohammad Reza Farahani
• Citations: 3 (Details)

• [Azo-Hyd] Tautomerism and Structure of Selected Metal Complex Dyes AM1 and ZINDO/1 Methods, Computational Chemistry, Vol.4 No.4, 2016
• Krzysztof Wojciechowski, Lucjan Szuster
• Citations: 3 (Details)

• In Situ Characterization of Lopinavir by ATR-FTIR Biospectroscopy, Computational Chemistry, Vol.8 No.3, 2020
• Alireza Heidari
• Citations: 3 (Details)

• Computational Analysis of Theacrine, a Purported Nootropic and Energy-Enhancing Nutritional Supplement, Computational Chemistry, Vol.7 No.1, 2019
• Bradley O. Ashburn, Diana J. Le, Corin K. Nishimura
• Citations: 3 (Details)

• Photofading of Derivatives of Paraben (PHB) by AM1 and PM3 Methods: A Theoretical Study, Computational Chemistry, Vol.7 No.2, 2019
• Krzysztof Wojciechowski, Lucjan Szuster
• Citations: 3 (Details)

• 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, Computational Chemistry, Vol.8 No.4, 2020
• Ziran Chen, Yujin Zhang, Zhanrong He, Yonghua Guan, Yuan Li, Hongping Li
• Citations: 2 (Details)

• Development of Predictive QSPR Model of the First Reduction Potential from a Series of Tetracyanoquinodimethane (TCNQ) Molecules by the DFT (Density Functional Theory) Method, Computational Chemistry, Vol.7 No.4, 2019
• Fatogoma Diarrassouba, Mawa Koné, Kafoumba Bamba, Yafigui Traoré, Mamadou Guy-Richard Koné, Edja Florentin Assanvo
• Citations: 2 (Details)

• Application of the Screened Hydrogenic Model to Light Atoms, Computational Chemistry, Vol.9 No.3, 2021
• Robert W. Smithwick
• Citations: 2 (Details)

• Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity, Computational Chemistry, Vol.11 No.3, 2023
• Chiépi Nadège Dominique Dou, Georges Stéphane Dembele, Mamadou Guy-Richard Kone, Nanou Tiéba Tuo, Fandia Konate, Adama Niare, Panaghiotis Karamanis, Nahossé Ziao
• Citations: 2 (Details)

• Vibrational Spectroscopic Investigations, Electronic Properties, Molecular Structure and Quantum Mechanical Study of an Antifolate Drug: Pyrimethamine, Computational Chemistry, Vol.10 No.4, 2022
• Pélagie Manwal A Mekoung, Bel Youssouf G. Mountessou, Maraf B. Mbah, Martin Signe, Auguste Abouem A Zintchem, Charles P. N. Nanseu, Ibrahim N. Mbouombouo
• Citations: 2 (Details)

• 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), Computational Chemistry, Vol.10 No.1, 2022
• Atse Adepo Jacques, Kone Soleymane, Diomande Sékou, Bamba El-Hadji Sawaliho
• Citations: 2 (Details)

• Conversion of 3,4-Dihydroxypyrrolidine-2,5-Dione to Maleimide through Tosylation and Mechanism Study by DFT, Computational Chemistry, Vol.6 No.3, 2018
• Maocai Yan, Zhen Zhang, Jinhui Zhou, Wei Li, Shuai Fan, Zhaoyong Yang
• Citations: 2 (Details)

• Quantum Chemical Studies of Some Hydrazone Derivatives, Computational Chemistry, Vol.6 No.1, 2018
• 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
• Citations: 2 (Details)

• Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube, Computational Chemistry, Vol.5 No.1, 2017
• Afshin Abbasi, Hossein Mostaanzadeh, Reza Safari, Ebrahim Honarmand
• Citations: 2 (Details)

• Theoretical Investigation of the Newly Designed Benzimidazole Based Metal Mediated DNA Base Couples with DFT Method, Computational Chemistry, Vol.5 No.2, 2017
• Fatma Sevin, Mostafa Asghari Dilmani, Kübra Sarıkavak, Samira Farshbaf Jeddi
• Citations: 1 (Details)

• ONIOM Method Characterization of Hydrogen Bonding Sites of Mycolactone A/B, a Buruli Ulcer Toxin, Computational Chemistry, Vol.5 No.3, 2017
• Kadjo François Kassi, Mamadou Guy-Richard Koné, Sopi Thomas Affi, Nahossé Ziao
• Citations: 1 (Details)

• Protonation Sites in Benzimidazolyl-Chalcones Molecules: An ab Initio and DFT Investigation, Computational Chemistry, Vol.4 No.3, 2016
• Mamadou Guy-Richard Kone, Sopi Thomas Affi, Nahossé Ziao, Kafoumba Bamba, Edja Florentin Assanvo
• Citations: 1 (Details)

• DFT-Quantum Spectroscopic Studies and Anti-Cancer Effect of Ibuprofen Drug and Some Analogues, Computational Chemistry, Vol.4 No.2, 2016
• Anwar El- Shahawy, Hana Gashlan, Safaa Qusti, Ghada Ezzat, Hossam Emara
• Citations: 1 (Details)

• Quantitative Structure-Activity Relationship Study of a Benzimidazole-Derived Series Inhibiting Mycobacterium tuberculosis H37Rv, Computational Chemistry, Vol.10 No.2, 2022
• Georges Stéphane Dembélé, Mamadou Guy-Richard Koné, Fandia Konate, Doh Soro, Nahossé Ziao
• Citations: 1 (Details)

• 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), Computational Chemistry, Vol.10 No.2, 2022
• N’guessan Boka Robert, Bamba El Hadji Sawaliho, Koffi Kouassi Alain
• Citations: 1 (Details)

• Mechanism of Degradation of Rice Starch Amylopectin by Oryzenin Using ONIOM Quantum Calculations [DFT/B3LYP/6-31+G(D, P): AM1], Computational Chemistry, Vol.10 No.4, 2022
• Bamba El Hadji Sawaliho, N’Guessan Boka Robert
• Citations: 1 (Details)

• Prediction of Anti-Inflammatory Activity of a Series of Pyrimidine Derivatives, by Multiple Linear Regression and Artificial Neural Networks, Computational Chemistry, Vol.10 No.4, 2022
• Yafigui Traoré, Jean Missa Ehouman, Mamadou Guy-Richard Koné, Donourou Diabaté, Nahossé Ziao
• Citations: 1 (Details)

• Designing Artemisinins with Antimalarial Potential, Combining Molecular Electrostatic Potential, Ligand-Heme Interaction and Multivariate Models, Computational Chemistry, Vol.11 No.1, 2023
• 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
• Citations: 1 (Details)

• Functionality of Covalent Organic Framework (COF) in Gas Storage Application: First Principal Study, Computational Chemistry, Vol.11 No.3, 2023
• Mashael Alharbi, Raghad Aljohani, Raghad Alzahrani, Yara Alsufyani, Nuha Alsmani
• Citations: 1 (Details)

• A Proposed Stereochemical Mechanism for the Improved Preparation of Maleic Anhydride Cycloadduct of CLA, Computational Chemistry, Vol.9 No.3, 2021
• Jieyu He, Jiashu Liao, Junyan Qu
• Citations: 1 (Details)

• Computation of Structure Activity and Design of Chalcone Derivatives, Computational Chemistry, Vol.7 No.2, 2019
• Yan Jiang, Qi Yang, Shuping Zhang
• Citations: 1 (Details)