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2006

A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

Authors: Josep M. Luis, Bernard Kirtman, Ove Christiansen

The Journal of Chemical Physics, 2006, 125, 15

DOI: 10.1063/1.2360944

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

2005

Variational calculation of vibrational linear and nonlinear optical properties

Authors: Miquel Torrent-Sucarrat, Josep M. Luis, Bernard Kirtman

The Journal of Chemical Physics, 2005, 122, 20

DOI: 10.1063/1.1909031

Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

2003

Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD

Authors: Mauricio Cafiero, Ludwik Adamowicz, Miquel Duran, Josep M. Luis

Journal of Molecular Structure: THEOCHEM, 2003, 633, 2-3, 113-122

DOI: 10.1016/s0166-1280(03)00266-5

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

2001

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

Authors: Josep M. Luis, Miquel Duran, Bernard Kirtman

The Journal of Chemical Physics, 2001, 115, 10, 4473-4483

DOI: 10.1063/1.1390525

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

2000

Theoretical study of the second-order vibrational Stark effect

Authors: JOSEP MARTI, JOSEP M. LUIS, MIQUEL DURAN

Molecular Physics, 2000, 98, 8, 513-520

DOI: 10.1080/00268970009483317

Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy

Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties

Authors: Bernard Kirtman, Benoit Champagne, Josep M. Luis

Journal of Computational Chemistry, 2000, 21, 16, 1572-1588

DOI: 10.1002/1096-987x(200012)21:16<1572::aid-jcc14>3.0.co;2-8

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

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

The Journal of Chemical Physics, 2000, 113, 13, 5203-5213

DOI: 10.1063/1.1290022

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

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

The Journal of Chemical Physics, 2000, 112, 2, 1011-1019

DOI: 10.1063/1.480651

Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

1999

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

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

The Journal of Chemical Physics, 1999, 111, 3, 875-884

DOI: 10.1063/1.479373

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

1998

Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6

Authors: Josep M. Luis, Josep Martı́, Miquel Duran, José L. Andrés, Bernard Kirtman

The Journal of Chemical Physics, 1998, 108, 10, 4123-4130

DOI: 10.1063/1.475810

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

1997

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Authors: Sı́lvia Simon, Miquel Duran

The Journal of Chemical Physics, 1997, 107, 5, 1529-1535

DOI: 10.1063/1.474505

Keywords: Ab initio theory, Method development, Molecular similarity

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

Authors: Josep M. Luis, Miquel Duran, José L. Andrés

The Journal of Chemical Physics, 1997, 107, 5, 1501-1512

DOI: 10.1063/1.474503

Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Method development, Nonlinear optical properties

Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation

Authors: Josep M. Luis, Josep Martí, Miquel Duran, JoséL. Andrés

Chemical Physics, 1997, 217, 1, 29-42

DOI: 10.1016/s0301-0104(97)00031-1

Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

1996

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

Authors: Sílvia Simon, Miquel Duran, J. J. Dannenberg

The Journal of Chemical Physics, 1996, 105, 24, 11024-11031

DOI: 10.1063/1.472902

Keywords: Ab initio theory, Chemical bonding, Method development

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