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Results: 142

Ferran Feixas, Eduard Matito, Miquel Solà, Jordi Poater
Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel’s 4n + 2 rule
Phys. Chem. Chem. Phys., 2010, 12, 7126-
DOI: 10.1039/B924972A
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Robert Zaleśny, Ireneusz W. Bulik, Wojciech Bartkowiak, Josep M. Luis, Aggelos Avramopoulos, Manthos G. Papadopoulos, Przemysław Krawczyk
Electronic and vibrational contributions to first hyperpolarizability of donor–acceptor-substituted azobenzene
The Journal of Chemical Physics, 2010, 133, 244308-
DOI: 10.1063/1.3516209
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Sílvia Osuna, Kendall N. Houk
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
Chem. Eur. J., 2009, 15, 13219-13231
DOI: 10.1002/chem.200901761
Keywords: Cycloaddition, Density Functional Theory, Fullerenes

David Hugas, Sílvia Simon, Miquel Duran, Célia FonsecakGuerra, F.Matthias Bickelhaupt
Dihydrogen Bonding: Donor-Acceptor Bonding (AH⋅⋅⋅HX) versus the H2 Molecule (AH2 X)
Chem. Eur. J., 2009, 15, 5814-5822
DOI: 10.1002/chem.200802641
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

O. Loboda, R. Zalesńny, A. Avramopoulos, Josep M. Luis, Bernard Kirtman, N. Tagmatarchis, H. Reis, M.G. Papadopoulos
Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives
J. Phys. Chem. A, 2009, 113, 1159-1170
DOI: 10.1021/jp808234x
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Miquel Torrent-Sucarrat, J.M. Anglada, Josep M. Luis
Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes
Phys. Chem. Chem. Phys., 2009, 11, 6377-
DOI: 10.1039/b904736k
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Spectroscopy

Josep M. Luis, Heribert Reis, Manthos Papadopoulos, Bernard Kirtman
Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3
The Journal of Chemical Physics, 2009, 131, 034116-
DOI: 10.1063/1.3171615
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Adrià Gil, Sílvia Simon, Mariona Sodupe, Juan Bertrán
How the site of ionisation influences side-chain fragmentation in histidine radical cation
Chemical Physics Letters, 2008, 451, 276-281
DOI: 10.1016/j.cplett.2007.11.098
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms

Ana Gallegos Saliner, Albert Poater, Andrew P. Worth
Toward in silico approaches for investigating the activity of nanoparticles in therapeutic development
IDrugs, 2008, 11, 728-732
DOI: No DOI available
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory

Miquel Torrent-Sucarrat, Paul Geerlings, Josep M. Luis
Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles
ChemPhysChem, 2007, 8, 1065-1070
DOI: 10.1002/cphc.200700011
Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory

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