Publications

More filters

Results: 873

G. Theodoor de Jong, Miquel Solà, Lucas Visscher, F. Matthias Bickelhaupt
Ab initio benchmark study for the oxidative addition of CH[sub 4] to Pd: Importance of basis-set flexibility and polarization
J. Chem. Phys., 2004, 121, 9982
DOI: 10.1063/1.1792151

Xavier Fradera, Miquel Solà
Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory
J. Comput. Chem., 2004, 25, 439-446
DOI: 10.1002/jcc.10396

Montserrat Cases Amat, Gregory Van Lier, Miquel Solà, Miquel Duran, Paul Geerlings
Quantum Chemical Study of the Reactivity of C₆₀HR and C₆₀(CHR) Derivatives
J. Org. Chem., 2004, 69, 2374-2380
DOI: 10.1021/jo035652v

Tadeusz M. Krygowski, Krzysztof Ejsmont, Beata T. Stepień, MichałK. Cyrański, Jordi Poater, Miquel Solà
Relation between the Substituent Effect and Aromaticity
J. Org. Chem., 2004, 69, 6634-6640
DOI: 10.1021/jo0492113

Jordi Poater, Miquel Solà, Rosario G. Viglione, Riccardo Zanasi
Local Aromaticity of the Six-Membered Rings in Pyracylene. A Difficult Case for the NICS Indicator of Aromaticity
J. Org. Chem., 2004, 69, 7537-7542
DOI: 10.1021/jo048988t

Jordi Poater, Miquel Solà, A. Rimola, L. Rodríguez-Santiago, M. Sodupe
Ground and Low-Lying States of Cu₂₊−H₂O. A Difficult Case for Density Functional Methods
J. Phys. Chem. A, 2004, 108, 6072-6078
DOI: 10.1021/jp0487657

Jordi Poater, Isidoro García-Cruz, Francesc Illas, Miquel Solà
Discrepancy between common local aromaticity measures in a series of carbazole derivativesPresented at the ESF Exploratory Workshop: New Perspectives on Aromaticity, Exeter, UK, July 5?9, 2003.
Phys. Chem. Chem. Phys., 2004, 6, 314-318
DOI: 10.1039/b309965b

Sílvia Simon, Mariona Sodupe, Joan Bertran
Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis
Theor Chem Acc, 2004, 111, 217-222
DOI: 10.1007/s00214-003-0523-6
OpenAccess: –
Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms

Jordi Poater, Xavier Fradera, Miquel Duran, Miquel Solà
An Insight into the Local Aromaticities of Polycyclic Aromatic Hydrocarbons and Fullerenes
Chem-Eur J., 2003, 9, 1113-1122
DOI: 10.1002/chem.200390128

Jordi Poater, Xavier Fradera, Miquel Duran, Miquel Solà
The Delocalization Index as an Electronic Aromaticity Criterion: Application to a Series of Planar Polycyclic Aromatic Hydrocarbons
Chem-Eur J., 2003, 9, 400-406
DOI: 10.1002/chem.200390041