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Results: 157

Robert Ponec, Patrick Bultinck, SofieVan Damme, Ramon Carbó-Dorca, Dean J. Tantillo
Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts
Theor Chem Acc, 2005, 113, 205-211
DOI: 10.1007/s00214-004-0625-9
OpenAccess: –
Keywords: Molecular similarity

Francesc Giralt, G. Espinosa, A. Arenas, J. Ferre-Gine, L. Amat, X. Gironés, R. Carbó-Dorca, Y. Cohen
Estimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers
AIChE J., 2004, 50, 1315-1343
DOI: 10.1002/aic.10116
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca
Discussion on the variable Wolfsberg-Helmholtz parameter, a new simplified Löwdin transformation and the characteristic structure of the transformed EHT Hamiltonian matrices
Int. J. Quantum Chem., 2004, 98, 26-32
DOI: 10.1002/qua.20011
OpenAccess: –
Keywords: Molecular similarity

Ana Gallegos, Ramon Carbó-Dorca, Robert Ponec, Karel Waisser
Similarity approach to QSAR
International Journal of Pharmaceutics, 2004, 269, 51-60
DOI: 10.1016/j.ijpharm.2003.08.013
OpenAccess: –
Keywords: Molecular similarity

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

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

Ramon Carbó-Dorca
Non-linear Terms & Variational Approach in Quantum QSPR
Journal of Mathematical Chemistry, 2004, 36, 241-260
DOI: 10.1023/B:JOMC.0000044222.02974.ef
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca
Heisenberg’s Relations in Discrete N-Dimensional Parameterized Metric Vector Spaces
Journal of Mathematical Chemistry, 2004, 36, 41-54
DOI: 10.1023/B:JOMC.0000034932.49577.9a
OpenAccess: –
Keywords: Molecular similarity