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Computational Chemistry
ISSN Online: 2332-5984
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Top Cited Articles
(41 articles with 243 citations as of March 2017)

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Quantum Chemical Studies of Endofullerenes (M@C60) Where M = H2O, Li+, Na+, K+, Be2+, Mg2+, and Ca2+ ,CC,Vol.2 No.4, 2014
Osmair Vital de Oliveira Arlan da Silva Gonçalves
Citations: 26(Details)
NBO Population Analysis and Electronic Calculation of Four Azopyridine Ruthenium Complexes by DFT Method ,CC,Vol.5 No.1, 2017
N’Guessan Kouakou Nobel Kafoumba Bamba Ouattara Wawohinlin Patrice Nahossé Ziao
Citations: 15(Details)
A Novel Spectrophotometric Method for Determination of Gabapentin in Pharmaceutical Formulations Using 2,5-Dihydroxybenzaldehyde ,CC,Vol.2 No.2, 2014
Magda S. Saleh Ahmed K. Youssef Elham Y. Hashem Doaa A. Abdel-Kader
Citations: 15(Details)
Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy ,CC,Vol.2 No.1, 2014
Maria Hr. Vakarelska-Popovska Zhivko As. Velkov
Citations: 14(Details)
Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation ,CC,Vol.3 No.1, 2015
Dan A. Lerner Constantin Balaceanu-Stolnici Josette Weinberg Luminita Patron
Citations: 11(Details)
Determination of Band Structure of Gallium-Arsenide and Aluminium-Arsenide Using Density Functional Theory ,CC,Vol.4 No.3, 2016
J. A. Owolabi M. Y. Onimisi S. G. Abdu G. O. Olowomofe
Citations: 9(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 ,CC,Vol.3 No.3, 2015
Nyiang Kennet Nkungli Julius Numbonui Ghogomu Ludovid Ngouo Nogheu Shridhar Ramachandra Gadre
Citations: 9(Details)
A Complete DFT, TD-DFT and Non-Linear Optical Property Study on 6-Amino-2-Methylpyridine-3-Carbonitrile ,CC,Vol.5 No.3, 2017
Durai Sakthi Madhu Prakasam Annamalai Prakasam Santhanam Sivakumar Ponnusamy Munusamy Anbarasan
Citations: 8(Details)
DFT Study of Monochlorinated Pyrene Compounds ,CC,Vol.2 No.3, 2014
Ehab AlShamaileh
Citations: 7(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 ,CC,Vol.4 No.4, 2016
Ludovid Ngouo Nogheu Julius Numbonui Ghogomu Desire Bikele Mama Nyiang Kennet Nkungli Elie Younang Shridhar Ramachandra Gadre
Citations: 7(Details)
SARs Investigation of α-, β-, γ-, δ-, ε-RuCl2(Azpy)2 Complexes as Antitumor Drugs ,CC,Vol.4 No.1, 2016
Kafoumba Bamba Ouattara Wawohinlin Patrice N’Guessan Kouakou Nobel Nahossé Ziao
Citations: 6(Details)
Theoretical Investigations on the π-π Stacking Interactions in Phenol-Water Complexes ,CC,Vol.6 No.2, 2018
Shruti Sharma Mrinal J Bezbaruah Ibrahim Ali Mahasweta Choudhury Bipul Bezbaruah
Citations: 4(Details)
A Theoretical Investigation of Gas Phase OH-Initiated Acenaphthylene Degradation Reaction ,CC,Vol.5 No.1, 2017
Xin Mao Sufan Wang Yucheng Huang Tao Zhou
Citations: 4(Details)
Quantum Chemical Characterization of Hydrogen Bonding Sites in Three 4-(4-Halo-Phenyl)-6-(Furan-2-yl) Pyrimidin-2-Amine Derivatives ,CC,Vol.5 No.3, 2017
Yafigui Traore Kafoumba Bamba Nahossé Ziao Sopi Thomas Affi Mamadou Guy-Richard Kone
Citations: 4(Details)
Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives ,CC,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: 4(Details)
First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube ,CC,Vol.5 No.4, 2017
Wenyu Wang Jiangang Xu Yunguang Zhang Guixia Li
Citations: 4(Details)
2D-QSAR Study of a Series of Pyrazoline-Based Anti-Tubercular Agents Using Genetic Function Approximation ,CC,Vol.3 No.4, 2015
Hemal M. Soni Popatbhai K. Patel Mahesh T. Chhabria Dharmraj N. Rana Bhushan M. Mahajan Pathik S. Brahmkshatriya
Citations: 3(Details)
Computational Stimulation and Experimental Study on Corrosion Inhibition Qualities of Emilia sonchifolia Leaf Extract for Copper (CU131729) in Hydrochloric Acid ,CC,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: 2(Details)
Omega and Cluj-Ilmenau Indices of Hydrocarbon Molecules “Polycyclic Aromatic Hydrocarbons PAHk” ,CC,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 ,CC,Vol.4 No.4, 2016
Krzysztof Wojciechowski Lucjan Szuster
Citations: 2(Details)
Conversion of 3,4-Dihydroxypyrrolidine-2,5-Dione to Maleimide through Tosylation and Mechanism Study by DFT ,CC,Vol.6 No.3, 2018
Maocai Yan Zhen Zhang Jinhui Zhou Wei Li Shuai Fan Zhaoyong Yang
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 ,CC,Vol.5 No.3, 2017
Kouadio Valery Bohoussou Anoubilé Benié Mamadou Guy-Richard Koné Affi Baudelaire Kakou Kafoumba Bamba Nahossé Ziao
Citations: 1(Details)
Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation ,CC,Vol.5 No.2, 2017
Juan Frau Daniel Glossman-Mitnik
Citations: 1(Details)
Computational Analysis of a Series of Chlorinated Chalcone Derivatives ,CC,Vol.7 No.4, 2019
Bradley O. Ashburn
Citations: 1(Details)
DFT-Quantum Spectroscopic Studies and Anti-Cancer Effect of Ibuprofen Drug and Some Analogues ,CC,Vol.4 No.2, 2016
Anwar El- Shahawy Hana Gashlan Safaa Qusti Ghada Ezzat Hossam Emara
Citations: 1(Details)
Mechanistic Study of Anticancer Activity of Some Known Aminopyrimidoisoquinolinequinones via QSAR Classification Methodology ,CC,Vol.8 No.1, 2020
Mohamed Osman Elfaki Mukhtaar Qaaed S. Sultan Inas Osman Khojali Mohammed
Citations: 1(Details)
ONIOM Method Characterization of Hydrogen Bonding Sites of Mycolactone A/B, a Buruli Ulcer Toxin ,CC,Vol.5 No.3, 2017
Kadjo François Kassi Mamadou Guy-Richard Koné Sopi Thomas Affi Nahossé Ziao
Citations: 1(Details)
Theoretical Investigation of the Newly Designed Benzimidazole Based Metal Mediated DNA Base Couples with DFT Method ,CC,Vol.5 No.2, 2017
Fatma Sevin Mostafa Asghari Dilmani Kübra Sarıkavak Samira Farshbaf Jeddi
Citations: 1(Details)
 
 
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