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Computational Chemistry
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Computational Chemistry
ISSN Print:
2332-5968
ISSN Online:
2332-5984
www.scirp.org/journal/cc
E-mail:
cc@scirp.org
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A Complete DFT, TD-DFT and Non-Linear Optical Property Study on 6-Amino-2-Methylpyridine-3-Carbonitrile
()
Durai Sakthi
,
Madhu Prakasam
,
Annamalai Prakasam
,
Santhanam Sivakumar
,
Ponnusamy Munusamy Anbarasan
Computational Chemistry
Vol.5 No.3
, July 27, 2017
DOI:
10.4236/cc.2017.53011
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This article belongs to the Special Issue on
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
()
Kouadio Valery Bohoussou
,
Anoubilé Benié
,
Mamadou Guy-Richard Koné
,
Affi Baudelaire Kakou
,
Kafoumba Bamba
,
Nahossé Ziao
Computational Chemistry
Vol.5 No.3
, July 27, 2017
DOI:
10.4236/cc.2017.53010
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This article belongs to the Special Issue on
ONIOM Method Characterization of Hydrogen Bonding Sites of Mycolactone A/B, a Buruli Ulcer Toxin
()
Kadjo François Kassi
,
Mamadou Guy-Richard Koné
,
Sopi Thomas Affi
,
Nahossé Ziao
Computational Chemistry
Vol.5 No.3
, July 11, 2017
DOI:
10.4236/cc.2017.53009
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This article belongs to the Special Issue on
Quantum Chemical Characterization of Hydrogen Bonding Sites in Three 4-(4-Halo-Phenyl)-6-(Furan-2-yl) Pyrimidin-2-Amine Derivatives
()
Yafigui Traore
,
Kafoumba Bamba
,
Nahossé Ziao
,
Sopi Thomas Affi
,
Mamadou Guy-Richard Kone
Computational Chemistry
Vol.5 No.3
, July 5, 2017
DOI:
10.4236/cc.2017.53008
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This article belongs to the Special Issue on
Theoretical Investigation of the Newly Designed Benzimidazole Based Metal Mediated DNA Base Couples with DFT Method
()
Fatma Sevin
,
Mostafa Asghari Dilmani
,
Kübra Sarıkavak
,
Samira Farshbaf Jeddi
Computational Chemistry
Vol.5 No.2
, April 30, 2017
DOI:
10.4236/cc.2017.52007
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This article belongs to the Special Issue on
Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation
()
Juan Frau
,
Daniel Glossman-Mitnik
Computational Chemistry
Vol.5 No.2
, April 28, 2017
DOI:
10.4236/cc.2017.52006
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This article belongs to the Special Issue on
NBO Population Analysis and Electronic Calculation of Four Azopyridine Ruthenium Complexes by DFT Method
()
N’Guessan Kouakou Nobel
,
Kafoumba Bamba
,
Ouattara Wawohinlin Patrice
,
Nahossé Ziao
Computational Chemistry
Vol.5 No.1
, January 19, 2017
DOI:
10.4236/cc.2017.51005
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This article belongs to the Special Issue on
Quantum Chemistry Prediction of Molecular Lipophilicity Using Semi-Empirical AM1 and
Ab Initio
HF/6-311++G Levels
()
Ouanlo Ouattara
,
Nahossé Ziao
Computational Chemistry
Vol.5 No.1
, January 19, 2017
DOI:
10.4236/cc.2017.51004
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This article belongs to the Special Issue on
A Theoretical Investigation of Gas Phase OH-Initiated Acenaphthylene Degradation Reaction
()
Xin Mao
,
Sufan Wang
,
Yucheng Huang
,
Tao Zhou
Computational Chemistry
Vol.5 No.1
, January 6, 2017
DOI:
10.4236/cc.2017.51003
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Views
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This article belongs to the Special Issue on
DFT-Comparison of Anti-Cancer Effect of Ibuprofen Drug Anions and Breast Cancer Treatment by Ethanolic Solution of Nitrobenzaldehyde in Two Hours
()
Anwar El-Shahawy
Computational Chemistry
Vol.5 No.1
, December 15, 2016
DOI:
10.4236/cc.2017.51002
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This article belongs to the Special Issue on
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