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Journal Articles

Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem

David Asturiol, Miquel Duran, Pedro Salvador

J. Chem. Phys. 128, 144108 (2008)

https://doi.org/10.1063/1.2902974

Published: April 2008

View article titled, Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem

Includes: Supplementary data

Journal Articles

Erratum: “The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization” [J. Chem Phys. 122, 014109 (2005)]

Eduard Matito, Miquel Duran, Miquel Solà

J. Chem. Phys. 125, 059901 (2006)

https://doi.org/10.1063/1.2222352

Published: August 2006

View article titled, Erratum: “The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization” [J. Chem Phys. 122, 014109 (2005)]

Journal Articles

Electron localization function at the correlated level

Eduard Matito, Bernard Silvi, Miquel Duran, Miquel Solà

J. Chem. Phys. 125, 024301 (2006)

https://doi.org/10.1063/1.2210473

Published: July 2006

View article titled, Electron localization function at the correlated level

Journal Articles

Density functional energy decomposition into one- and two-atom contributions

Sergei F. Vyboishchikov, Pedro Salvador, Miquel Duran

J. Chem. Phys. 122, 244110 (2005)

https://doi.org/10.1063/1.1935511

Published: July 2005

View article titled, Density functional energy decomposition into one- and two-atom contributions

Journal Articles

The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization

Eduard Matito, Miquel Duran, Miquel Solà

J. Chem. Phys. 122, 014109 (2005)

https://doi.org/10.1063/1.1824895

Published: December 2004

View article titled, The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization

Includes: Supplementary data

Journal Articles

The hardness profile as a tool to detect spurious stationary points in the potential energy surface

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà

J. Chem. Phys. 120, 10914–10924 (2004)

https://doi.org/10.1063/1.1742793

Published: June 2004

View article titled, The hardness profile as a tool to detect spurious stationary points in the potential energy surface

Includes: Supplementary data

Journal Articles

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman

J. Chem. Phys. 120, 6346–6355 (2004)

https://doi.org/10.1063/1.1667465

Published: April 2004

View article titled, Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

Journal Articles

Relations among several nuclear and electronic density functional reactivity indexes

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Alejandro Toro-Labbé, Miquel Solà

J. Chem. Phys. 119, 9393–9400 (2003)

https://doi.org/10.1063/1.1615763

Published: November 2003

View article titled, Relations among several nuclear and electronic density functional reactivity indexes

Journal Articles

Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman

J. Chem. Phys. 118, 711–718 (2003)

https://doi.org/10.1063/1.1521725

Published: January 2003

View article titled, Basis set and electron correlation effects on <em>ab initio</em> electronic and vibrational nonlinear optical properties of conjugated organic molecules

Journal Articles

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà

J. Chem. Phys. 117, 10561–10570 (2002)

https://doi.org/10.1063/1.1517990

Published: December 2002

View article titled, Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Includes: Supplementary data

Journal Articles

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

Pedro Salvador, Miquel Duran, Xavier Fradera

J. Chem. Phys. 116, 6443–6457 (2002)

https://doi.org/10.1063/1.1463439

Published: April 2002

View article titled, A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

Journal Articles

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman

J. Chem. Phys. 116, 5363–5373 (2002)

https://doi.org/10.1063/1.1453953

Published: April 2002

View article titled, Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Journal Articles

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

Josep M. Luis, Miquel Duran, Bernard Kirtman

J. Chem. Phys. 115, 4473–4483 (2001)

https://doi.org/10.1063/1.1390525

Published: September 2001

View article titled, Field-induced coordinates for the determination of <em>dynamic</em> vibrational nonlinear optical properties

Journal Articles

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

Josep M. Luis, Miquel Duran, Benoı̂t Champagne, Bernard Kirtman

J. Chem. Phys. 113, 5203–5213 (2000)

https://doi.org/10.1063/1.1290022

Published: October 2000

View article titled, Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

Journal Articles

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

Xavier Fradera, Miquel Duran, Jordi Mestres

J. Chem. Phys. 113, 2530–2543 (2000)

https://doi.org/10.1063/1.1305920

Published: August 2000

View article titled, The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

Journal Articles

Effect of basis set superposition error on the electron density of molecular complexes

Pedro Salvador, Xavier Fradera, Miquel Duran

J. Chem. Phys. 112, 10106–10115 (2000)

https://doi.org/10.1063/1.481703

Published: June 2000

View article titled, Effect of basis set superposition error on the electron density of molecular complexes

Journal Articles

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Benoı̂t Champagne, Josep M. Luis, Miquel Duran, Jose Luis Andrés, Bernard Kirtman

J. Chem. Phys. 112, 1011–1019 (2000)

https://doi.org/10.1063/1.480651

Published: January 2000

View article titled, Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Journal Articles

The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF 3 ⋯NH 3 and C 2 H 4 ⋯SO 2 dimers

Pedro Salvador, Miquel Duran

J. Chem. Phys. 111, 4460–4465 (1999)

https://doi.org/10.1063/1.479209

Published: September 1999

View article titled, The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF 3 ⋯NH 3 and C 2 H 4 ⋯SO 2 dimers

Journal Articles

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

Josep M. Luis, Miquel Duran, Jose L. Andrés, Benoı̂t Champagne, Bernard Kirtman

J. Chem. Phys. 111, 875–884 (1999)

https://doi.org/10.1063/1.479373

Published: July 1999

View article titled, Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

Journal Articles

Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X ( X=F − , Cl − , Br − , Li + , Na + ) complexes

Martha C. Daza, J. A. Dobado, José Molina Molina, Pedro Salvador, Miquel Duran, José Luis Villaveces

J. Chem. Phys. 110, 11806–11813 (1999)

https://doi.org/10.1063/1.479166

Published: June 1999

View article titled, Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X ( X=F − , Cl − , Br − , Li + , Na + ) complexes

NARROW

Topics

Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem

Erratum: “The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization” [J. Chem Phys. 122, 014109 (2005)]

Electron localization function at the correlated level

Density functional energy decomposition into one- and two-atom contributions

The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization

The hardness profile as a tool to detect spurious stationary points in the potential energy surface

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

Relations among several nuclear and electronic density functional reactivity indexes

Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

Effect of basis set superposition error on the electron density of molecular complexes

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF 3 ⋯NH 3 and C 2 H 4 ⋯SO 2 dimers

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X ( X=F − , Cl − , Br − , Li + , Na + ) complexes

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