• 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  1,856 Downloads   4,286 Views   Citations
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• 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  1,595 Downloads   3,483 Views   Citations
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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  1,413 Downloads   3,972 Views   Citations
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• 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  1,085 Downloads   2,368 Views   Citations
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• 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  1,238 Downloads   2,597 Views   Citations
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• 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  1,489 Downloads   2,876 Views   Citations
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• 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  1,631 Downloads   3,009 Views   Citations
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