JournalTOCs

Computational Chemistry
Number of Followers: 5

This is an Open Access Journal

Open Access journal
ISSN (Print) 2332-5968 - ISSN (Online) 2332-5984
Published by Scientific Research Publishing

[243 journals]

Computational Chemistry Vol.5,No.4 (October 2017)
- Authors: service@scirp.org
  Abstract: 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
  Uranium, DO3A, Benzimidazole, DFT
  PDF (Size:1166KB)
  DOI : 10.4236/cc.2017.54012
  First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube
  Nanotubes, Electronic Structure, Optical Properties, First-Principles
  PDF (Size:2124KB)
  DOI : 10.4236/cc.2017.54013
  
  PubDate: 2017-10-13
Computational Chemistry Vol.5,No.3 (July 2017)
- Authors: service@scirp.org
  Abstract: Quantum Chemical Characterization of Hydrogen Bonding Sites in Three 4-(4-Halo-Phenyl)-6-(Furan-2-yl) Pyrimidin-2-Amine Derivatives
  Analgesic, Hydrogen Bonding, Pyrimidine Derivatives, Quantum Chemistry
  PDF (Size:2710KB)
  DOI : 10.4236/cc.2017.53008
  ONIOM Method Characterization of Hydrogen Bonding Sites of Mycolactone A/B, a Buruli Ulcer Toxin
  Hydrogen Bonding, Mycobacterium ulcerans, Mycolactone, ONIOM, Quantum Chemistry
  PDF (Size:2012KB)
  DOI : 10.4236/cc.2017.53009
  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
  Hydrophosphination, Phosphine, HOMO, LUMO, Fukui Index, Transition State
  PDF (Size:2026KB)
  DOI : 10.4236/cc.2017.53010
  A Complete DFT, TD-DFT and Non-Linear Optical Property Study on 6-Amino-2-Methylpyridine-3-Carbonitrile
  Vibrational Spectra, DFT Natural Bond Orbitals, HOMO-LUMO, Electronic and Absorption Spectra
  PDF (Size:2504KB)
  DOI : 10.4236/cc.2017.53011
  
  PubDate: 2017-07-04

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