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Results: 1-25 | 26-35
Results: 1-25/35
Structure-toxicity relationships of polycyclic aromatic hydrocarbons usingmolecular quantum similarity
Authors: Gallegos, A Robert, D Girones, X Carbo-Dorca, R
Citation: A. Gallegos et al., Structure-toxicity relationships of polycyclic aromatic hydrocarbons usingmolecular quantum similarity, J COMPUT A, 15(1), 2001, pp. 67-80
Icosahedral symmetry structures with open-shell electronic configuration h(N) (N = 1-9) (vol 267, pg 370, 2000)
Authors: Plakhutin, BN Carbo-Dorca, R
Citation: Bn. Plakhutin et R. Carbo-dorca, Icosahedral symmetry structures with open-shell electronic configuration h(N) (N = 1-9) (vol 267, pg 370, 2000), PHYS LETT A, 279(1-2), 2001, pp. 102-103
Extended Sobolev and Hilbert spaces and approximate stationary solutions for electronic systems within the non-linear Schrodinger equation
Authors: Carbo-Dorca, R Besalu, E
Citation: R. Carbo-dorca et E. Besalu, Extended Sobolev and Hilbert spaces and approximate stationary solutions for electronic systems within the non-linear Schrodinger equation, J MATH CHEM, 29(1), 2001, pp. 3-20
Generalized one-electron spin functions and self-similarity measures
Authors: Besalu, E Carbo-Dorca, R Karwowski, J
Citation: E. Besalu et al., Generalized one-electron spin functions and self-similarity measures, J MATH CHEM, 29(1), 2001, pp. 41-45
TGSA: A molecular superposition program based on topo-geometrical considerations
Authors: Girones, X Robert, D Carbo-Dorca, R
Citation: X. Girones et al., TGSA: A molecular superposition program based on topo-geometrical considerations, J COMPUT CH, 22(2), 2001, pp. 255-263
Inward matrix products: extensions and applications to quantum mechanical foundations of QSAR
Authors: Carbo-Dorca, R
Citation: R. Carbo-dorca, Inward matrix products: extensions and applications to quantum mechanical foundations of QSAR, J MOL ST-TH, 537, 2001, pp. 41-54
Identification of active molecular sites using quantum-self-similarity measures
Authors: Amat, L Besalu, E Carbo-Dorca, R Ponec, R
Citation: L. Amat et al., Identification of active molecular sites using quantum-self-similarity measures, J CHEM INF, 41(4), 2001, pp. 978-991
Theoretical and computational aspects of extended wave functions
Authors: Carbo-Dorca, R Karwowski, J
Citation: R. Carbo-dorca et J. Karwowski, Theoretical and computational aspects of extended wave functions, INT J QUANT, 84(3), 2001, pp. 331-337
Molecular quantum similarity measures as descriptors for quantum QSAR
Authors: Robert, D Girones, X Carbo-Dorca, R
Citation: D. Robert et al., Molecular quantum similarity measures as descriptors for quantum QSAR, POLYCYCL AR, 19(1-4), 2000, pp. 51-71
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies
Authors: Girones, X Amat, L Robert, D Carbo-Dorca, R
Citation: X. Girones et al., Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies, J COMPUT A, 14(5), 2000, pp. 477-485
Icosahedral symmetry structures with open-shell electronic configuration h(N) (N=1-9).
Authors: Plakhutin, BN Carbo-Dorca, R
Citation: Bn. Plakhutin et R. Carbo-dorca, Icosahedral symmetry structures with open-shell electronic configuration h(N) (N=1-9)., PHYS LETT A, 267(5-6), 2000, pp. 370-378
Quantum chemistry, Sobolev spaces and SCF
Authors: Bach, A Amat, L Besalu, E Carbo-Dorca, R Ponec, R
Citation: A. Bach et al., Quantum chemistry, Sobolev spaces and SCF, J MATH CHEM, 28(1-3), 2000, pp. 59-70
Quantum QSAR and the eigensystems of stochastic quantum similarity matrices
Authors: Carbo-Dorca, R
Citation: R. Carbo-dorca, Quantum QSAR and the eigensystems of stochastic quantum similarity matrices, J MATH CHEM, 27(4), 2000, pp. 357-376
A discussion on an apparent MO theory paradox
Authors: Carbo-Dorca, R
Citation: R. Carbo-dorca, A discussion on an apparent MO theory paradox, J MATH CHEM, 27(1-2), 2000, pp. 35-41
Quantum mechanical origin of QSAR: theory and applications
Authors: Carbo-Dorca, R Amat, L Besalu, E Girones, X Robert, D
Citation: R. Carbo-dorca et al., Quantum mechanical origin of QSAR: theory and applications, J MOL ST-TH, 504, 2000, pp. 181-228
Inward matrix products, generalised density functions and Rayleigh-Schrodinger perturbation theory
Authors: Sen, KD Carbo-Dorca, R
Citation: Kd. Sen et R. Carbo-dorca, Inward matrix products, generalised density functions and Rayleigh-Schrodinger perturbation theory, J MOL ST-TH, 501, 2000, pp. 173-176
Modeling antimalarial activity: Application of kinetic energy density quantum similarity measures as descriptors in QSAR
Authors: Girones, X Gallegos, A Carbo-Dorca, R
Citation: X. Girones et al., Modeling antimalarial activity: Application of kinetic energy density quantum similarity measures as descriptors in QSAR, J CHEM INF, 40(6), 2000, pp. 1400-1407
Molecular electronic density fitting using elementary Jacobi rotations under atomic shell approximation
Authors: Amat, L Carbo-Dorca, R
Citation: L. Amat et R. Carbo-dorca, Molecular electronic density fitting using elementary Jacobi rotations under atomic shell approximation, J CHEM INF, 40(5), 2000, pp. 1188-1198
Quantification of the influence of single-point mutations on haloalkane dehalogenase activity: A molecular quantum similarity study
Authors: Robert, D Girones, X Carbo-Dorca, R
Citation: D. Robert et al., Quantification of the influence of single-point mutations on haloalkane dehalogenase activity: A molecular quantum similarity study, J CHEM INF, 40(3), 2000, pp. 839-846
Extended density functions
Authors: Carbo-Dorca, R Besalu, E Girones, X
Citation: R. Carbo-dorca et al., Extended density functions, ADV QUANT C, 38, 2000, pp. 1-63
Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin and factor Xa, including a comparison with CoMFA and CoMSIA methods
Authors: Robert, D Amat, L Carbo-Dorca, R
Citation: D. Robert et al., Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin and factor Xa, including a comparison with CoMFA and CoMSIA methods, INT J QUANT, 80(3), 2000, pp. 265-282
Stochastic transformation of quantum similarity matrices and their use in quantum QSAR (QQSAR) models
Authors: Carbo-Dorca, R
Citation: R. Carbo-dorca, Stochastic transformation of quantum similarity matrices and their use in quantum QSAR (QQSAR) models, INT J QUANT, 79(3), 2000, pp. 163-177
General trends in atomic and nuclear quantum similarity measures
Authors: Robert, D Carbo-Dorca, R
Citation: D. Robert et R. Carbo-dorca, General trends in atomic and nuclear quantum similarity measures, INT J QUANT, 77(3), 2000, pp. 685-692
Using molecular quantum similarity measures as descriptors in quantitativestructure-toxicity relationships
Authors: Girones, X Amat, L Carbo-Dorca, R
Citation: X. Girones et al., Using molecular quantum similarity measures as descriptors in quantitativestructure-toxicity relationships, SAR QSAR EN, 10(6), 1999, pp. 545-556
Aromatic compounds aquatic toxicity QSAR using molecular quantum similarity measures
Authors: Robert, D Carbo-Dorca, R
Citation: D. Robert et R. Carbo-dorca, Aromatic compounds aquatic toxicity QSAR using molecular quantum similarity measures, SAR QSAR EN, 10(5), 1999, pp. 401-422
Risultati: 1-25 | 26-35