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Computational Chemistry
Submission
Computational Chemistry
ISSN Print:
2332-5968
ISSN Online:
2332-5984
www.scirp.org/journal/cc
E-mail:
cc@scirp.org
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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
,
Muñoz-G. Marco Antonio
,
Alba-H. Fernando
,
Abrego Víctor
,
Cruz-A. Diego
,
Ángeles Enrique
Computational Chemistry
Vol.7 No.1
, December 21, 2018
DOI:
10.4236/cc.2019.71001
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This article belongs to the Special Issue on
Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application
()
Nyanda Madili
,
Alexander Pogrebnoi
,
Tatiana Pogrebnaya
Computational Chemistry
Vol.6 No.4
, October 31, 2018
DOI:
10.4236/cc.2018.64007
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This article belongs to the Special Issue on
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
Computational Chemistry
Vol.6 No.4
, October 20, 2018
DOI:
10.4236/cc.2018.64006
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This article belongs to the Special Issue on
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
Computational Chemistry
Vol.6 No.3
, July 25, 2018
DOI:
10.4236/cc.2018.63005
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This article belongs to the Special Issue on
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
Computational Chemistry
Vol.6 No.3
, July 23, 2018
DOI:
10.4236/cc.2018.63004
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This article belongs to the Special Issue on
Molecular Structure, Electronic Structure, Properties and Analyses of Five Azopyridine Ruthenium Complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl
2
(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
Computational Chemistry
Vol.6 No.3
, July 4, 2018
DOI:
10.4236/cc.2018.63003
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This article belongs to the Special Issue on
Theoretical Investigations on the π-π Stacking Interactions in Phenol-Water Complexes
()
Shruti Sharma
,
Mrinal J Bezbaruah
,
Ibrahim Ali
,
Mahasweta Choudhury
,
Bipul Bezbaruah
Computational Chemistry
Vol.6 No.2
, April 30, 2018
DOI:
10.4236/cc.2018.62002
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This article belongs to the Special Issue on
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
Computational Chemistry
Vol.6 No.1
, February 28, 2018
DOI:
10.4236/cc.2018.61001
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This article belongs to the Special Issue on
First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube
()
Wenyu Wang
,
Jiangang Xu
,
Yunguang Zhang
,
Guixia Li
Computational Chemistry
Vol.5 No.4
, October 27, 2017
DOI:
10.4236/cc.2017.54013
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Views
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This article belongs to the Special Issue on
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
()
Kübra Sarikavak
,
Fatma Sevin
Computational Chemistry
Vol.5 No.4
, October 16, 2017
DOI:
10.4236/cc.2017.54012
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This article belongs to the Special Issue on
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