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Research Article
Open Access

oa

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

oa

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

oa

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

oa

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

oa

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

oa

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

oa

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
Research Article
Open Access

oa

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

First published: 02 January 2014
Research Article
Open Access

oa

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

oa

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

First published: 02 January 2014

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Journal of Quantum Chemistry

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All Journal of Quantum Chemistry Articles

oa

Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors

oa

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

oa

Theoretical Calculations and Modeling for the Molecular Polarization of Furan and Thiophene under the Action of an Electric Field Using Quantum Similarity

oa

Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory

oa

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

oa

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

oa

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

oa

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

oa

Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

oa

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

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oa Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors

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

oa Theoretical Calculations and Modeling for the Molecular Polarization of Furan and Thiophene under the Action of an Electric Field Using Quantum Similarity

oa Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory

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

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

oa 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

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

oa Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

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

oa

Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors

oa

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

oa

Theoretical Calculations and Modeling for the Molecular Polarization of Furan and Thiophene under the Action of an Electric Field Using Quantum Similarity

oa

Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory

oa

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

oa

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

oa

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

oa

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

oa

Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

oa

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