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Results: 1331

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
OpenAccess: –
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

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

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

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
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca, Patrick Bultinck
A General Procedure to Obtain Quantum Mechanical Charge and Bond Order Molecular Parameters
Journal of Mathematical Chemistry, 2004, 36, 201-210
DOI: 10.1023/B:JOMC.0000044219.02356.be
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca, Patrick Bultinck
Quantum Mechanical Basis for Mulliken Population Analysis
Journal of Mathematical Chemistry, 2004, 36, 231-239
DOI: 10.1023/B:JOMC.0000044221.23647.20
OpenAccess: –
Keywords: Molecular similarity

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