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Results: 1751

Martha C. Daza, J. A. Dobado, José Molina Molina, Pedro Salvador, Miquel Duran, José Luis Villaveces
Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F[sup −], Cl[sup −], Br[sup −], Li[sup +], Na[sup +]) complexes
J. Chem. Phys., 1999, 110, 11806
DOI: 10.1063/1.479166

Pedro Salvador, Miquel Duran
The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF[sub 3]⋯NH[sub 3] and C[sub 2]H[sub 4]⋯SO[sub 2] dimers
J. Chem. Phys., 1999, 111, 4460
DOI: 10.1063/1.479209

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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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