Publications
List of Scientific Publications
Total number of publications: 161
2000
Molecular Electronic Density Fitting Using Elementary Jacobi Rotations under Atomic Shell Approximation
Journal of Chemical Information and Computer Sciences, 2000, 40, 5, 1188-1198
DOI: 10.1021/ci0000272
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies
Journal of Computer-Aided Molecular Design, 2000, 14, 5, 477-485
Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study
Journal of Chemical Information and Computer Sciences, 2000, 40, 3, 839-846
DOI: 10.1021/ci9903408
Inward matrix products, generalised density functions and Rayleigh–Schrödinger perturbation theory
Journal of Molecular Structure: THEOCHEM, 2000, 501-502, 173-176
DOI: 10.1016/s0166-1280(99)00426-1
Icosahedral symmetry structures with open-shell electronic configuration h (N=1–9).
Physics Letters A, 2000, 267, 5-6, 370-378
DOI: 10.1016/s0375-9601(00)00142-0
Quantum QSAR and the eigensystems of stochastic quantum similarity matrices
Journal of Mathematical Chemistry, 2000, 27, 4, 357-376
Quantum chemistry, Sobolev spaces and SCF
Journal of Mathematical Chemistry, 2000, 28, 1-3, 59-70
Modeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR
Journal of Chemical Information and Computer Sciences, 2000, 40, 6, 1400-1407
DOI: 10.1021/ci0004558
A discussion on an apparent MO theory paradox
Journal of Mathematical Chemistry, 2000, 27, 1-2, 35-41
Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
International Journal of Quantum Chemistry, 2000, 80, 3, 265-282
DOI: 10.1002/1097-461x(2000)80:3<265::aid-qua1>3.0.co;2-k
Stochastic transformation of quantum similarity matrices and their use in quantum QSAR (QQSAR) models
International Journal of Quantum Chemistry, 2000, 79, 3, 163-177
DOI: 10.1002/1097-461x(2000)79:3<163::aid-qua2>3.0.co;2-0
General trends in atomic and nuclear quantum similarity measures
International Journal of Quantum Chemistry, 2000, 77, 3, 685-692
DOI: 10.1002/(sici)1097-461x(2000)77:3<685::aid-qua8>3.0.co;2-2
Extended density functions
Advances in Quantum Chemistry, 2000, 1-63
DOI: 10.1016/s0065-3276(00)38002-9
1999
Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloroplatinum(II) complex as an application example
Journal of Computational Chemistry, 1999, 20, 9, 911-920
DOI: 10.1002/(sici)1096-987x(19990715)20:9<911::aid-jcc2>3.0.co;2-o
Quantum similarity approach to LFER: substituent and solvent effects on the acidities of carboxylic acids
Journal of Physical Organic Chemistry, 1999, 12, 6, 447-454
DOI: 10.1002/(sici)1099-1395(199906)12:6<447::aid-poc143>3.0.co;2-7
Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach
Journal of Computer-Aided Molecular Design, 1999, 13, 3, 259-270
Three-Dimensional Quantitative Structure−Activity Relationships from Tuned Molecular Quantum Similarity Measures: Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family
Journal of Chemical Information and Computer Sciences, 1999, 39, 2, 333-344
DOI: 10.1021/ci980410v
Simple Linear QSAR Models Based on Quantum Similarity Measures
Journal of Medicinal Chemistry, 1999, 42, 25, 5169-5180
DOI: 10.1021/jm9910728
Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships
SAR and QSAR in Environmental Research, 1999, 10, 6, 545-556
DOI: 10.1080/10629369908033223
Facet diagrams for quantum similarity data
Journal of Computer-Aided Molecular Design, 1999, 13, 6, 597-610