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Results: 1229

Martin J. Paterson, Michael J. Bearpark, Michael A. Robb, Lluís Blancafort
The curvature of the conical intersection seam: An approximate second-order analysis
J. Chem. Phys., 2004, 121, 11562
DOI: 10.1063/1.1813436

Pedro Salvador, István Mayer
Energy partitioning for fuzzy atoms
J. Chem. Phys., 2004, 120, 5046
DOI: 10.1063/1.1646354

Pedro Salvador, István Mayer
Second-order Møller–Plesset perturbation theory without basis set superposition error.  II. Open-shell systems
J. Chem. Phys., 2004, 120, 5882
DOI: 10.1063/1.1650306

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
J. Chem. Phys., 2004, 120, 6346
DOI: 10.1063/1.1667465

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

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

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