Publications

More filters

Results: 1729

Robert Ponec, Lluís Amat, Ramon Carbó-dorca
Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach
J. Comput. AID Mol. Des., 1999, 13, 259-270
DOI: 10.1023/A:1008059505361
Keywords: Molecular similarity

David Robert, Xavier Gironés, Ramon Carbó-Dorca
Facet diagrams for quantum similarity data
J. Comput. AID Mol. Des., 1999, 13, 597-610
DOI: 10.1023/A:1008039618288
Keywords: Molecular similarity

Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
Prediction of approximate transition states by Bell-Evans-Polanyi principle: I
J. Comput. Chem., 1999, 20, 1112-1129
3.0.CO;2-3″>DOI: 10.1002/(SICI)1096-987X(199908)20:11<1130::AID-JCC3>3.0.CO;2-3
Keywords: Ab initio theory, Computational chemistry, Reaction mechanisms

Lluís Amat, Ramon Carbó-Dorca
Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis‐diamminedichloroplatinum(II) complex as an application example
J. Comput. Chem., 1999, 20, 911-920
DOI: 10.1002/(SICI)1096-987X(19990715)20:9<911::AID-JCC2>3.0.CO;2-O
Keywords: Molecular similarity

Lluís Amat, Ramon Carbó-Dorca, Robert Ponec
Simple Linear QSAR Models Based on Quantum Similarity Measures
J. Med. Chem., 1999, 42, 5169-5180
DOI: 10.1021/jm9910728
Keywords: Molecular similarity

Sílvia Simon, Miquel Duran, J.J. Dannenberg
Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels
J. Phys. Chem. A, 1999, 103, 1640-1643
DOI: 10.1021/jp9842188
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory

M. Forés, Miquel Duran, Miquel Solà, L. Adamowicz
Excited-State Intramolecular Proton Transfer and Rotamerism of 2-(2-hydroxyvinyl)benzimidazole and 2-(2-hydroxyphenyl)imidazole
J. Phys. Chem. A, 1999, 103, 4413-4420
DOI: 10.1021/jp9844765

Marta Forés, Miquel Duran, Miquel Solà, Modesto Orozco, F. J. Luque
Theoretical Evaluation of Solvent Effects on the Conformational and Tautomeric Equilibria of 2-(2-Hydroxyphenyl)benzimidazole and on Its Absorption and Fluorescence Spectra
J. Phys. Chem. A, 1999, 103, 4525-4532
DOI: 10.1021/jp984773

Miquel Solà, Alejandro Toro-Labbé
The Hammond Postulate and the Principle of Maximum Hardness in Some Intramolecular Rearrangement Reactions
J. Phys. Chem. A, 1999, 103, 8847-8852
DOI: 10.1021/jp990576e