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2009

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

Cycloaddition Reactions of Butadiene and 1,3‐Dipoles to Curved Arenes, Fullerenes, and Nanotubes: Theoretical Evaluation of the Role of Distortion Energies on Activation Barriers

Authors: Sílvia Osuna, Kendall N. Houk

Chemistry – A European Journal, 2009, 15, 47, 13219-13231

DOI: 10.1002/chem.200901761

Keywords: Cycloaddition, Density Functional Theory, Fullerenes

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

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

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

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

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

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

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

Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels

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

The Journal of Physical Chemistry A, 1999, 103, 11, 1640-1643

DOI: 10.1021/jp9842188

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

1997

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

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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