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Results: 1707

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

Alfonso Niño, Camelia Muñoz-Caro, Ramón Carbó-Dorca, Xavier Gironés
Rational modelling of the voltage-dependent K+ channel inactivation by aminopyridines
Biophysical Chemistry, 2003, 104, 417-427
DOI: 10.1016/S0301-4622(03)00030-9
Keywords: Molecular similarity

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

Jordi Poater, Montserrat Cases, Xavier Fradera, Miquel Duran, Miquel Solà
Electron pairing analysis of the Fischer-type chromiumcarbene complexes (CO)5CrC(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CHCH2, Ph, CCH )
Chemical Physics, 2003, 294, 129-139
DOI: 10.1016/j.chemphys.2003.07.001

Lluís Amat, Ramon Carbó-Dorca, David L. Cooper, Neil L. Allan
Classification of reaction pathways via momentum–space and quantum molecular similarity measures
Chemical Physics Letters, 2003, 367, 207-213
DOI: 10.1016/S0009-2614(02)01701-3
Keywords: Molecular similarity

Jordi Poater, X. Fradera, Miquel Solà, Miquel Duran, Sílvia Simon
On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory
Chemical Physics Letters, 2003, 369, 248-255
DOI: 10.1016/S0009-2614(02)01928-0

Josep Duran, Alfonso Polo, Julio Real, Jordi Benet-Buchholz, Albert Poater, Miquel Solà
Stereodiscrimination in Phosphanylthiolato Nickel(II) Complexes
Eur. J. Inorg. Chem., 2003, 2003, 4147-4151
DOI: 10.1002/ejic.200300508

Jesus Vicente de Julian-Ortiz, Emili Besalu, Ramon Garda-Domenech
True prediction by consensus for small sets of cyclooxigenase-2 inhibitors
Indian J. Chem., 2003, 42, 1392-1404
DOI: no DOI available

Miquel Costas, Raul Xifra, Antoni Llobet, Miquel Solà, Juvencio Robles, Teodor Parella, Helen Stoeckli-Evans, Markus Neuburger
Dinuclear Copper(I) Complexes with Hexaaza Macrocyclic Dinucleating Ligands: Structure and Dynamic Properties
Inorg. Chem., 2003, 42, 4456-4468
DOI: 10.1021/ic0261833