Journal of Quantum Chemistry

Table of Contents

Table of Contents: 2014

  • Journal of Quantum Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 239845
  • - Research Article

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
  • Journal of Quantum Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 149380
  • - Research Article

Quantum Chemical Study of Mixed-Ligand Monometallic Ruthenium(II) Complex of Composition [(bpy)2Ru(H3Imbzim)](ClO4)2·2H2O

Mohsin Yousuf Lone | Prakash Chandra Jha
  • Journal of Quantum Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 585394
  • - Research Article

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
  • Journal of Quantum Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 850163
  • - Research Article

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
  • Journal of Quantum Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 521037
  • - Research Article

Electronic Structure of Ferrocene-Substituted Cavitands: A QTAIM and NBO Study

Tímea R. Kégl | László Kollár | Tamás Kégl
  • Journal of Quantum Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 528072
  • - Research Article

Estimation of Bite Angle Effect on the Electronic Structure of Cobalt-Phosphine Complexes: A QTAIM Study

Tamara Papp | László Kollár | Tamás Kégl
  • Journal of Quantum Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 796790
  • - Research Article

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
  • Journal of Quantum Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 860179
  • - Research Article

Anharmonic Spectroscopic Investigation of Tellurophene and Its Perdeuterated Isotopomer: Application of Second-Order Perturbation Theory

Andrea Alparone
  • Journal of Quantum Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 639851
  • - Research Article

DFT Study on the Co-Xe Bond in the HCo(CO) Xe Adduct

Tamás Kégl
  • Journal of Quantum Chemistry -
  • Special Issue
  • Volume 2014
  • - Article ID 431432
  • - Research Article

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-Valdés | Juan S. Gómez-Jeria