Computational Chemistry
ISSN Online: 2332-5984
Google-based IF: 1.17  Citations h5-index & Ranking*
Top Cited Articles
(37 articles with 195 citations as of March 2017)

Sort by:
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: 21(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: 14(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: 12(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: 11(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: 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: 8(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: 7(Details)
DFT Study of Monochlorinated Pyrene Compounds ,CC,Vol.2 No.3, 2014
Ehab AlShamaileh
Citations: 5(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: 5(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: 5(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: 5(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)
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)
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: 3(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)
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)
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)
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: 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)
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)
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: 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)
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)
[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: 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)