Publications

More filters

Results: 767

Alexander A. Voityuk
Stabilization of radical anion states of nucleobases in DNA
Phys. Chem. Chem. Phys., 2009, 11, 10608-10613
DOI: 10.1039/b910690a

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

Marc Escribà, Jordi Eras, Miquel Duran, Sílvia Simon, Cristina Butchosa, Gemma Villorbina, Mercè Balcells, Ramon Canela
From glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating
Tetrahedron, 2009, 65, 10370-10376
DOI: 10.1016/j.tet.2009.10.048
Keywords: Ab initio theory, Computational chemistry

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

Lluís Blancafort, Miquel Duran, Jordi Poater, Pedro Salvador, Sílvia Simon, Miquel Solà, Alexander A. Voityuk
Excess charge delocalization in organic and biological molecules: some theoretical notions
Theor Chem Acc, 2009, 123, 29-40
DOI: 10.1007/s00214-009-0538-8

Eduard Matito, Juan Manuel Barroso, Emili Besalú, Ove Christiansen, Josep M. Luis
The vibrational auto-adjusting perturbation theory
Theor Chem Acc, 2009, 123, 41-49
DOI: 10.1007/s00214-009-0535-y

Albert Poater, Anna Garriga
Tourism in European Cities: Insights into the Dynamics of Weekend Hotel Accommodation
Tourism Economics, 2009, 15, 41-86
DOI: 10.5367/000000009787536744

Salvatore Filippone, Marta Izquierdo Barroso, Angel Martín-Domenech, Sílvia Osuna, Miquel Solà, Nazario Martín
On the Mechanism of the Thermal Retrocycloaddition of Pyrrolidinofullerenes (Retro-Prato Reaction)
Chem-Eur J., 2008, 14, 5198-5206
DOI: 10.1002/chem.200800096

Salvatore Filipone, Marta Izquierdo Barroso, Angel Martín-Domenech, Silvia Osuna, Miquel Solà, Nazario Martín
On the Mechanism of the Thermal Retro‐Cycloaddition of Fulleropyrrolidines (Retro‐Prato Reaction)
Chem-Eur J., 2008, 14, 5709-5709
DOI: 10.1002/chem.200890073

Alexander A. Voityuk
Charge-on-site scheme to estimate the electronic coupling in electron transfer systems
Chemical Physics Letters, 2008, 451, 153-157
DOI: 10.1016/j.cplett.2007.11.080