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2016

Separation of dynamic and nondynamic correlation

Authors: Eloy Ramos-Cordoba, Pedro Salvador, Eduard Matito

Physical Chemistry Chemical Physics, 2016, 18, 34, 24015-24023

DOI: 10.1039/c6cp03072f

Keywords: Ab initio theory, Chemical bonding, Electron delocalization, Method development

2010

Electronic and vibrational contributions to first hyperpolarizability of donor–acceptor-substituted azobenzene

Authors: Robert Zaleśny, Ireneusz W. Bulik, Wojciech Bartkowiak, Josep M. Luis, Aggelos Avramopoulos, Manthos G. Papadopoulos, Przemysław Krawczyk

The Journal of Chemical Physics, 2010, 133, 24

DOI: 10.1063/1.3516209

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

2009

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3

Authors: Josep M. Luis, Heribert Reis, Manthos Papadopoulos, Bernard Kirtman

The Journal of Chemical Physics, 2009, 131, 3

DOI: 10.1063/1.3171615

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

Dihydrogen Bonding: Donor–Acceptor Bonding (AH⋅⋅⋅HX) versus the H2 Molecule (AH2X)

Authors: David Hugas, Sílvia Simon, Miquel Duran, Célia Fonseca Guerra, F. Matthias Bickelhaupt

Chemistry – A European Journal, 2009, 15, 23, 5814-5822

DOI: 10.1002/chem.200802641

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

Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives

Authors: O. Loboda, R. Zaleśny, A. Avramopoulos, J.-M. Luis, B. Kirtman, N. Tagmatarchis, H. Reis, M. G. Papadopoulos

The Journal of Physical Chemistry A, 2009, 113, 6, 1159-1170

DOI: 10.1021/jp808234x

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

From glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating

Authors: Marc Escribà, Jordi Eras, Miquel Duran, Sílvia Simon, Cristina Butchosa, Gemma Villorbina, Mercè Balcells, Ramon Canela

Tetrahedron, 2009, 65, 50, 10370-10376

DOI: 10.1016/j.tet.2009.10.048

Keywords: Ab initio theory, Computational chemistry

Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes

Authors: M. Torrent-Sucarrat, J. M. Anglada, J. M. Luis

Physical Chemistry Chemical Physics, 2009, 11, 30, 6377

DOI: 10.1039/b904736k

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

2008

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

Authors: Bernard Kirtman, Josep M. Luis

The Journal of Chemical Physics, 2008, 128, 11

DOI: 10.1063/1.2889950

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

How the site of ionisation influences side-chain fragmentation in histidine radical cation

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

Chemical Physics Letters, 2008, 451, 4-6, 276-281

DOI: 10.1016/j.cplett.2007.11.098

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

2007

Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain

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

Theoretical Chemistry Accounts, 2007, 118, 3, 589-595

DOI: 10.1007/s00214-007-0342-2

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

Variational calculation of static and dynamic vibrational nonlinear optical properties

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

The Journal of Chemical Physics, 2007, 127, 8

DOI: 10.1063/1.2770709

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

Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles

Authors: Miquel Torrent‐Sucarrat, Paul Geerlings, Josep M. Luis

ChemPhysChem, 2007, 8, 7, 1065-1070

DOI: 10.1002/cphc.200700011

Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory

Electron Density Topological Properties Are Useful To Assess the Difference between Hydrogen and Dihydrogen Complexes

Authors: David Hugas, Sílvia Simon, Miquel Duran

The Journal of Physical Chemistry A, 2007, 111, 20, 4506-4512

DOI: 10.1021/jp070080u

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

Influence of the Side Chain in the Structure and Fragmentation of Amino Acids Radical Cations

Authors: Adrià Gil, Sílvia Simon, Luis Rodríguez-Santiago, Juan Bertrán, Mariona Sodupe

Journal of Chemical Theory and Computation, 2007, 3, 6, 2210-2220

DOI: 10.1021/ct700055p

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

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

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