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Ramon Carbó-Dorca
Applications of inward matrix products and matrix wave functions to Hückel MO theory, Slater extended wave functions, spin extended functions, and Hartree method
Int. J. Quantum Chem., 2003, 91, 607-617
DOI: 10.10027qua.10464
OpenAccess: –
Keywords: Molecular similarity

Patrick Bultinck, Tom Kuppens, Xavier Gironés, Ramon Carbó-Dorca
Quantum Similarity Superposition Algorithm (QSSA):  A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry
J. Chem. Inf. Comput. Sci., 2003, 43, 1143-1150
DOI: 10.1021/ci0340153
OpenAccess: –
Keywords: Molecular similarity

Ana Gallegos Saliner, Lluís Amat, Ramon Carbó-Dorca, T. Wayne Schultz, Mark T. D. Cronin
Molecular Quantum Similarity Analysis of Estrogenic Activity
J. Chem. Inf. Comput. Sci., 2003, 43, 1166-1176
DOI: 10.1021/ci034014a
OpenAccess: –
Keywords: Molecular similarity

Patrick Bultinck, Ramon Carbó-Dorca, Christian Van Alsenoy
Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity
J. Chem. Inf. Comput. Sci., 2003, 43, 1208-1217
DOI: 10.1021/ci034060a
OpenAccess: –
Keywords: Molecular similarity

Patrick Bultinck, Ramon Carbó-Dorca
Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms
J. Chem. Inf. Comput. Sci., 2003, 43, 170-177
DOI: 10.1021/ci025602b
OpenAccess: –
Keywords: Molecular similarity

Xavier Gironés, Ramon Carbó-Dorca, Robert Ponec
Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures
J. Chem. Inf. Comput. Sci., 2003, 43, 2033-2038
DOI: 10.1021/ci020050i
OpenAccess: –
Keywords: Molecular similarity

Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method
J. Chem. Inf. Comput. Sci., 2003, 43, 422-428
DOI: 10.1021/ci0255883
OpenAccess: –
Keywords: Molecular similarity

Pedro Salvador, Małgorzata M. Szczȩśniak
Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: Application to (HF)[sub n] (n=3,4)
J. Chem. Phys., 2003, 118, 537
DOI: 10.1063/1.1527011

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules
J. Chem. Phys., 2003, 118, 711
DOI: 10.1063/1.1521725

Michael Klene, Michael A. Robb, Lluís Blancafort, Michael J. Frisch
A new efficient approach to the direct restricted active space self-consistent field method
J. Chem. Phys., 2003, 119, 713
DOI: 10.1063/1.1578620