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Results: 157

Ramon Carbó-Dorca
Stochastic transformation of quantum similarity matrices and their use in quantum QSAR (QQSAR) models
Int. J. Quantum Chem., 2000, 79, 163-177
DOI: 10.1002/1097-461X(2000)79:3<163::AID-QUA2>3.0.CO;2-0
Keywords: Molecular similarity

David Robert, Lluís Amat, Ramon Carbó‐Dorca
Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
Int. J. Quantum Chem., 2000, 80, 265-282
DOI: 10.1002/1097-461X(2000)80:3<265::AID-QUA1>3.0.CO;2-K
Keywords: Molecular similarity

David Robert, Ramon Carbó-Dorca
General Trends in Atomic and Nuclear Quantum Similarity Measures
Int. J. Quantum Chem., 2000, 77, 685-692
DOI: 10.1002/(SICI)1097-461X(2000)77:3<685::AID-QUA8>3.0.CO;2-2
Keywords: Molecular similarity

Lluís Amat, Ramon Carbó-Dorca
Molecular Electronic Density Fitting Using Elementary Jacobi Rotations under Atomic Shell Approximation
J. Chem. Inf. Comput. Sci., 2000, 40, 1188-1198
DOI: 10.1021/ci0000272
Keywords: Molecular similarity

Xavier Gironés, Ana Gallegos, Ramon Carbó-Dorca
Modeling Antimalarial Activity:  Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR
J. Chem. Inf. Comput. Sci., 2000, 40, 1400-1407
DOI: 10.1021/ci0004558
Keywords: Molecular similarity

David Robert, Xavier Gironés, Ramon Carbó-Dorca
Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity:  A Molecular Quantum Similarity Study
J. Chem. Inf. Comput. Sci., 2000, 40, 839-846
DOI: 10.1021/ci9903408
Keywords: Molecular similarity

Xavier Gironés, Lluís Amat, David Robert, Ramon Carbó-Dorca
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies
J. Comput. AID Mol. Des., 2000, 4, 477-485
DOI: 10.1023/A:1008136520396
Keywords: Molecular similarity

Ramon Carbó-Dorca
A discussion on an apparent MO theory paradox
J. Math. Chem., 2000, 27, 35
DOI: 10.1023/A:1019123020177
Keywords: Molecular similarity

Ramon Carbó-Dorca
Quantum QSAR and the eigensystems of stochastic quantum similarity matrices
J. Math. Chem., 2000, 27, 357-376
DOI: 10.1023/A:1018832008106
Keywords: Molecular similarity

Albert Bach, Lluis Amat, Emili Besalú, Ramon Carbó-Dorca, Robert Ponec
Quantum chemistry, Sobolev spaces and SCF
J. Math. Chem., 2000, 28, 59-70
DOI: 10.1023/A:1018892326762
Keywords: Molecular similarity