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Results: 1422

Xavier Gironés, Ramon Carbó-Dorca
TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible molecules
J. Comput. Chem., 2004, 25, 153-159
DOI: 10.1002/jcc.10258
Keywords: Molecular similarity

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

Josep Comelles, Marcial Moreno-Mañas, Elisabet Pérez, Anna Roglans, Rosa M. Sebastián, Adelina Vallribera
Ionic and Covalent Copper(II)-Based Catalysts for Michael Additions. The Mechanism
J. Org. Chem., 2004, 69, 6834-6842
DOI: 10.1021/jo049373z

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

Xavier Verdaguer, Agustí Lledó, Cristina López-Mosquera, MiguelAngel Maestro, Miquel A. Pericàs, Antoni Riera
PuPHOS:  A Synthetically Useful Chiral Bidentate Ligand for the Intermolecular Pauson−Khand Reaction
J. Org. Chem., 2004, 69, 8053-8061
DOI: 10.1021/jo0486894

Lluís Blancafort, Michael A. Robb
Key Role of a Threefold State Crossing in the Ultrafast Decay of Electronically Excited Cytosine
J. Phys. Chem. A, 2004, 108, 10609-10614
DOI: 10.1021/jp045985b

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

Pedro Salvador, J. J. Dannenberg
Dependence upon Basis Sets of trans Hydrogen-Bond
J. Phys. Chem. B, 2004, 108, 15370-15375
DOI: 10.1021/jp0480955

Patrick Bultinck, Ramon Carbó-Dorca
A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related Questions
Journal of Mathematical Chemistry, 2004, 36, 191-200
DOI: 10.1023/B:JOMC.0000038793.21806.65
Keywords: Molecular similarity

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