Top Cited Articles
(56 articles with 365 citations as of July 2022)

• 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: 34 (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: 23 (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: 22 (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: 21 (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: 19 (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: 16 (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: 16 (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: 15 (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: 14 (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: 11 (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: 11 (Details)

• DFT Study of Monochlorinated Pyrene Compounds, Computational Chemistry, Vol.2 No.3, 2014
• Ehab AlShamaileh
• Citations: 10 (Details)

• Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation, Computational Chemistry, Vol.4 No.1, 2016
• Masoud Karimi
• Citations: 10 (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)

• 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: 9 (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: 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)

• 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: 8 (Details)

• Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations, Computational Chemistry, Vol.2 No.2, 2014
• Todor Dudev
• 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: 7 (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: 6 (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: 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: 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)

• 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: 4 (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: 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)

• 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: 3 (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: 3 (Details)

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

• 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)

• 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: 2 (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: 2 (Details)

• Computational Analysis of a Series of Chlorinated Chalcone Derivatives, Computational Chemistry, Vol.7 No.4, 2019
• Bradley O. Ashburn
• Citations: 2 (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: 2 (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: 2 (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: 2 (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: 2 (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: 2 (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)

• 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: 1 (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: 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)

• 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: 1 (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: 1 (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: 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)

• 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)

• 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: 1 (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)

• 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: 1 (Details)