• Issue
    2014
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Research Article
Open Access

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, 
  • First Published: 07 July 2014
Research Article
Open Access

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

Mohsin Yousuf Lone,  Prakash Chandra Jha, 
  • First Published: 19 May 2014
Research Article
Open Access

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, 
  • First Published: 17 March 2014
Research Article
Open Access

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, 
  • First Published: 19 February 2014
Research Article
Open Access

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

Tímea R. Kégl,  László Kollár,  Tamás Kégl, 
  • First Published: 10 February 2014
Research Article
Open Access

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

Tamara Papp,  László Kollár,  Tamás Kégl, 
  • First Published: 29 January 2014
Research Article
Open Access

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

Andrea Alparone, 
  • First Published: 02 January 2014
Research Article
Open Access

DFT Study on the Co-Xe Bond in the HCo(CO) 3Xe Adduct

Tamás Kégl, 
  • First Published: 02 January 2014
Research Article
Open Access

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, 
  • First Published: 02 January 2014
Research Article
Open Access

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, 
  • First Published: 02 January 2014