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2006

Linear response functions for a vibrational configuration interaction state

Authors: Ove Christiansen, Jacob Kongsted, Martin J. Paterson, Josep M. Luis

The Journal of Chemical Physics, 2006, 125, 21

DOI: 10.1063/1.2400226

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

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

Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study

Authors: Sílvia Simon, Adrià Gil, Mariona Sodupe, Juan Bertrán

Journal of Molecular Structure: THEOCHEM, 2005, 727, 1-3, 191-197

DOI: 10.1016/j.theochem.2005.02.053

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms

MH⋅sHX Dihydrogen Bond with M≡Li, Na and X≡F, Cl, Br: A CP-Corrected PES Calculation and an AIM Analysis

Authors: David Hugas, Sílvia Simon, Miquel Duran

Structural Chemistry, 2005, 16, 3, 257-263

DOI: 10.1007/s11224-005-4456-7

Keywords: Ab initio theory, Chemical bonding, Computational chemistry

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

2004

Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems

Authors: David Hugas, Sı́lvia Simon, Miquel Duran

Chemical Physics Letters, 2004, 386, 4-6, 373-376

DOI: 10.1016/j.cplett.2004.01.083

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis

Authors: Sílvia Simon, Mariona Sodupe, Joan Bertran

Theoretical Chemistry Accounts, 2004, 111, 2-6, 217-222

DOI: 10.1007/s00214-003-0523-6

Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms

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

Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ωσ;ω1,ω2) of a Prototype Push-Pull Polyene

Authors: Denis Jacquemin, Benoît Champagne, Eric A. Perpète, Josep M. Luis, Bernard Kirtman

The Journal of Physical Chemistry A, 2001, 105, 42, 9748-9755

DOI: 10.1021/jp011318w

Keywords: Ab initio theory, Computational chemistry, 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

Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane

Authors: Josep Maria Anglada, Emili Besal�, Josep Maria Bofill, Ramon Crehuet

Journal of Computational Chemistry, 1999, 20, 11, 1130-1137

DOI: 10.1002/(sici)1096-987x(199908)20:11<1130::aid-jcc3>3.0.co;2-3

Keywords: Ab initio theory, Computational chemistry, Reaction mechanisms

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

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

1995

Systematic study of the static electrical properties of the CO molecule: Influence of the basis set size and correlation energy

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

The Journal of Chemical Physics, 1995, 102, 19, 7573-7583

DOI: 10.1063/1.469089

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

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