Journal of Quantum Chemistry

Journal of Quantum Chemistry

Publisher: Hindawi Limited
Editor: Dr. Wei An
Online ISSN: 2314-6982, Print ISSN: 2356-7597
Frequency: Annual

Description:

Journal of Quantum Chemistry is a peer-reviewed, open access journal that publishes original research articles as well as review articles in all areas of quantum chemistry.

Table of Contents

Vol 2014 (2014)

Research Articles

Quantum Chemical Study of Mixed-ligand Monometallic Ruthenium(ii) Complex of Composition [(bpy)2Ru(H3Imbzim)](CLO4)2·2H2O
Mohsin Yousuf Lone, Prakash Chandra Jha
 Vol 2014 (2014), Pagination: 1-8
ABSTRACT |  PDF Abstract Views: 79  |  PDF Views: 1
Understanding the Polar Character Trend in a Series of Diels-alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors
Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes
 Vol 2014 (2014), Pagination: 1-19
ABSTRACT |  PDF Abstract Views: 52  |  PDF Views: 2
A Theoretical Study of the Relationships between Electronic Structure and CB1 and CB2 Cannabinoid Receptor Binding Affinity in a Group of 1-Aryl- 5-(1-H-pyrrol-1-yl)-1-H-Pyrazole-3-Carboxamides
Francisco Salgado-Valdes, Juan S. Gomez-Jeria
 Vol 2014 (2014), Pagination: 1-15
ABSTRACT |  PDF Abstract Views: 67  |  PDF Views: 2
Electronic Structure of Ferrocene-Substituted Cavitands: A QTAIM and NBO Study
Tímea R. Kegl, Laszlo Kollar, Tamas Kegl
 Vol 2014 (2014), Pagination: 1-5
ABSTRACT |  PDF Abstract Views: 56  |  PDF Views: 2
Estimation of Bite Angle Effect on the Electronic Structure of Cobalt-Phosphine Complexes: A QTAIM Study
Tamara Papp, Laszlo Kollar, Tamas Kegl
 Vol 2014 (2014), Pagination: 1-5
ABSTRACT |  PDF Abstract Views: 64  |  PDF Views: 2
Theoretical Calculations and Modeling for the Molecular Polarization of Furan and Thiophene under the Action of an Electric Field using Quantum Similarity
Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes
 Vol 2014 (2014), Pagination: 1-10
ABSTRACT |  PDF Abstract Views: 69  |  PDF Views: 2
DFT Study on the Co-Xe Bond in the HCo(CO)3Xe Adduct
Tamas Kegl
 Vol 2014 (2014), Pagination: 1-5
ABSTRACT |  PDF Abstract Views: 52  |  PDF Views: 2
Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells
Ahmad Irfan, Abdullah G. Al-Sehemi, Shabbir Muhammad
 Vol 2014 (2014), Pagination: 1-6
ABSTRACT |  PDF Abstract Views: 61  |  PDF Views: 2
Topological Model on the Inductive Effect in Alkyl Halides using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory
Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes
 Vol 2014 (2014), Pagination: 1-12
ABSTRACT |  PDF Abstract Views: 52  |  PDF Views: 2
Anharmonic Spectroscopic Investigation of Tellurophene and its Perdeuterated Isotopomer: Application of Second-order Perturbation Theory
Andrea Alparone
 Vol 2014 (2014), Pagination: 1-8
ABSTRACT |  PDF Abstract Views: 60  |  PDF Views: 1