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Results: 1-23 |
Results: 23
Multicenter bonding within the AIM theory
Authors: Bochicchio, R Ponec, R Torre, A Lain, L
Citation: R. Bochicchio et al., Multicenter bonding within the AIM theory, THEOR CH AC, 105(4-5), 2001, pp. 292-298
Domain-averaged Fermi holes - a new means of visualization of chemical bonds. Bonding in hypervalent molecules
Authors: Ponec, R Roithova, J
Citation: R. Ponec et J. Roithova, Domain-averaged Fermi holes - a new means of visualization of chemical bonds. Bonding in hypervalent molecules, THEOR CH AC, 105(4-5), 2001, pp. 383-392
Electronic structure, stability, and nature of bonding of the complexes ofC2H2 and C2H4 with H+, Li+, and Na+ ions. Extensive ab initio and density functional study
Authors: Kar, T Ponec, R Sannigrahi, AB
Citation: T. Kar et al., Electronic structure, stability, and nature of bonding of the complexes ofC2H2 and C2H4 with H+, Li+, and Na+ ions. Extensive ab initio and density functional study, J PHYS CH A, 105(32), 2001, pp. 7737-7744
On the nature of bonding in N-5(+) ion
Authors: Ponec, R Roithova, J Girones, X Jug, K
Citation: R. Ponec et al., On the nature of bonding in N-5(+) ion, J MOL ST-TH, 545, 2001, pp. 255-264
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
Mechanism of gas phase ethene-ozone reaction and concomitant processes. Theoretical study
Authors: Ponec, R Roithova, J Haas, Y
Citation: R. Ponec et al., Mechanism of gas phase ethene-ozone reaction and concomitant processes. Theoretical study, CROAT CHEM, 74(2), 2001, pp. 251-264
On the density matrix of effectively unpaired electrons
Authors: Lain, L Torre, A Bochicchio, RC Ponec, R
Citation: L. Lain et al., On the density matrix of effectively unpaired electrons, CHEM P LETT, 346(3-4), 2001, pp. 283-287
Pair population analysis within AIM theory
Authors: Bochicchio, R Ponec, R Lain, L Torre, A
Citation: R. Bochicchio et al., Pair population analysis within AIM theory, J PHYS CH A, 104(40), 2000, pp. 9130-9135
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
Topological population analysis from higher order densities. I. Hartree-Fock level
Authors: Bochicchio, R Lain, L Torre, A Ponec, R
Citation: R. Bochicchio et al., Topological population analysis from higher order densities. I. Hartree-Fock level, J MATH CHEM, 28(1-3), 2000, pp. 83-90
Simple analytical method for evaluation of statistical importance of correlations in QSAR studies
Authors: Pecka, J Ponec, R
Citation: J. Pecka et R. Ponec, Simple analytical method for evaluation of statistical importance of correlations in QSAR studies, J MATH CHEM, 27(1-2), 2000, pp. 13-22
On the nature of multicenter bonding in simple atomic clusters
Authors: Ponec, R Roithova, J Sannigrahi, AB Lain, L Torre, A Bochicchio, RC
Citation: R. Ponec et al., On the nature of multicenter bonding in simple atomic clusters, J MOL ST-TH, 505, 2000, pp. 283-288
Population analysis of pair densities. A study on cyclic systems
Authors: La Manna, G Di Gregorio, G Ponec, R
Citation: G. La Manna et al., Population analysis of pair densities. A study on cyclic systems, J MOL ST-TH, 499, 2000, pp. 233-240
Multicenter bonding in open-shell systems. A nonlinear population analysisapproach
Authors: Ponec, R Torre, A Lain, L Bochicchio, RC
Citation: R. Ponec et al., Multicenter bonding in open-shell systems. A nonlinear population analysisapproach, INT J QUANT, 77(4), 2000, pp. 710-715
Picture of bonding in protonated phosphorus and arsenic clusters. Detection of 3-center bonds from the generalized population analysis
Authors: Bochicchio, R Lain, L Torre, A Ponec, R
Citation: R. Bochicchio et al., Picture of bonding in protonated phosphorus and arsenic clusters. Detection of 3-center bonds from the generalized population analysis, CROAT CHEM, 73(4), 2000, pp. 1039-1046
Quantum similarity approach to the characterization of molecular chirality
Authors: Mezey, PG Ponec, R Amat, L Carbo-Dorca, R
Citation: Pg. Mezey et al., Quantum similarity approach to the characterization of molecular chirality, ENANTIOMER, 4(5), 1999, pp. 371-378
Molecular basis of quantitative structure-properties relationships (QSPR):A quantum similarity approach
Authors: Ponec, R Amat, L Carbo-Dorca, R
Citation: R. Ponec et al., Molecular basis of quantitative structure-properties relationships (QSPR):A quantum similarity approach, J COMPUT A, 13(3), 1999, pp. 259-270
Quantum similarity approach to LFER: substituent and solvent effects on the acidities of carboxylic acids
Authors: Ponec, R Amat, L Carbo-Dorca, R
Citation: R. Ponec et al., Quantum similarity approach to LFER: substituent and solvent effects on the acidities of carboxylic acids, J PHYS ORG, 12(6), 1999, pp. 447-454
Electron pairing and chemical bonds: Bonding in hypervalent molecules fromanalysis of Fermi holes
Authors: Ponec, R Duben, AJ
Citation: R. Ponec et Aj. Duben, Electron pairing and chemical bonds: Bonding in hypervalent molecules fromanalysis of Fermi holes, J COMPUT CH, 20(8), 1999, pp. 760-771
Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach
Authors: Torre, A Lain, L Bochicchio, R Ponec, R
Citation: A. Torre et al., Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach, J COMPUT CH, 20(10), 1999, pp. 1085-1090
Simple linear QSAR models based on quantum similarity measures
Authors: Amat, L Carbo-Dorca, R Ponec, R
Citation: L. Amat et al., Simple linear QSAR models based on quantum similarity measures, J MED CHEM, 42(25), 1999, pp. 5169-5180
Chemical bonds from the condition of minimal pair fluctuation: Correlated case
Authors: Ponec, R Carbo-Dorca, R
Citation: R. Ponec et R. Carbo-dorca, Chemical bonds from the condition of minimal pair fluctuation: Correlated case, INT J QUANT, 72(2), 1999, pp. 85-91
Nonlinear pair population Analysis: The study of basis-set dependence
Authors: Ponec, R Bochicchio, RC
Citation: R. Ponec et Rc. Bochicchio, Nonlinear pair population Analysis: The study of basis-set dependence, INT J QUANT, 72(2), 1999, pp. 127-137
Risultati: 1-23 |