Vol 2014 (2014)

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: 87  |  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: 58  |  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: 74  |  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: 64  |  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: 72  |  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: 76  |  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: 58  |  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: 67  |  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: 56  |  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: 67  |  PDF Views: 1