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Results: 1149

Jesus Vicente de Julian-Ortiz, Emili Besalu, Ramon Garda-Domenech
True prediction by consensus for small sets of cyclooxigenase-2 inhibitors
Indian J. Chem., 2003, 42, 1392-1404
DOI: no DOI available

Miquel Costas, Raul Xifra, Antoni Llobet, Miquel Solà, Juvencio Robles, Teodor Parella, Helen Stoeckli-Evans, Markus Neuburger
Dinuclear Copper(I) Complexes with Hexaaza Macrocyclic Dinucleating Ligands: Structure and Dynamic Properties
Inorg. Chem., 2003, 42, 4456-4468
DOI: 10.1021/ic0261833

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
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
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
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
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
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
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
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

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