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Results: 1-19 |
Results: 19
The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+)
Authors: Gruning, M Gritsenko, OV van Gisbergen, SJA Baerends, EJ
Citation: M. Gruning et al., The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+), J PHYS CH A, 105(40), 2001, pp. 9211-9218
The optical spectra of NiP, NiPz, NiTBP, and NiPc: Electronic effects of meso-tetraaza substitution and tetrabenzo annulation
Authors: Rosa, A Ricciardi, G Baerends, EJ van Gisbergen, SJA
Citation: A. Rosa et al., The optical spectra of NiP, NiPz, NiTBP, and NiPc: Electronic effects of meso-tetraaza substitution and tetrabenzo annulation, J PHYS CH A, 105(13), 2001, pp. 3311-3327
Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters - art. no. 063201
Authors: van Gisbergen, SJA Pacheco, JM Baerends, EJ
Citation: Sja. Van Gisbergen et al., Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters - art. no. 063201, PHYS REV A, 6306(6), 2001, pp. 3201
Shape corrections to exchange-correlation potentials by gradient-regulatedseamless connection of model potentials for inner and outer region
Authors: Gruning, M Gritsenko, OV van Gisbergen, SJA Baerends, EJ
Citation: M. Gruning et al., Shape corrections to exchange-correlation potentials by gradient-regulatedseamless connection of model potentials for inner and outer region, J CHEM PHYS, 114(2), 2001, pp. 652-660
A density functional study of the optical spectra and nonlinear optical properties of heteroleptic tetrapyrrole sandwich complexes: The porphyrinato-porphyrazinato-zirconium(IV) complex as a case study
Authors: Ricciardi, G Rosa, A van Gisbergen, SJA Baerends, EJ
Citation: G. Ricciardi et al., A density functional study of the optical spectra and nonlinear optical properties of heteroleptic tetrapyrrole sandwich complexes: The porphyrinato-porphyrazinato-zirconium(IV) complex as a case study, J PHYS CH A, 104(3), 2000, pp. 635-643
Assessment of conventional density functional schemes for computing the dipole moment and (hyper)polarizabilities of push-pull pi-conjugated systems
Authors: Champagne, B Perpete, EA Jacquemin, D van Gisbergen, SJA Baerends, EJ Soubra-Ghaoui, C Robins, KA Kirtman, B
Citation: B. Champagne et al., Assessment of conventional density functional schemes for computing the dipole moment and (hyper)polarizabilities of push-pull pi-conjugated systems, J PHYS CH A, 104(20), 2000, pp. 4755-4763
Origin of the field-counteracting term of the Kohn-Sham exchange-correlation potential of molecular chains in an electric field - art. no. 012507
Authors: Gritsenko, OV van Gisbergen, SJA Schipper, PRT Baerends, EJ
Citation: Ov. Gritsenko et al., Origin of the field-counteracting term of the Kohn-Sham exchange-correlation potential of molecular chains in an electric field - art. no. 012507, PHYS REV A, 6201(1), 2000, pp. 2507
Excitation energies of dissociating H-2: A problematic case for the adiabatic approximation of time-dependent density functional theory
Authors: Gritsenko, OV van Gisbergen, SJA Gorling, A Baerends, EJ
Citation: Ov. Gritsenko et al., Excitation energies of dissociating H-2: A problematic case for the adiabatic approximation of time-dependent density functional theory, J CHEM PHYS, 113(19), 2000, pp. 8478-8489
Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials
Authors: Schipper, PRT Gritsenko, OV van Gisbergen, SJA Baerends, EJ
Citation: Prt. Schipper et al., Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials, J CHEM PHYS, 112(3), 2000, pp. 1344-1352
Excitation energies for transition metal compounds from time-dependent density functional theory. Applications to MnO4-, Ni(CO)(4), and Mn-2(CO)(10)
Authors: van Gisbergen, SJA Groeneveld, JA Rosa, A Snijders, JG Baerends, EJ
Citation: Sja. Van Gisbergen et al., Excitation energies for transition metal compounds from time-dependent density functional theory. Applications to MnO4-, Ni(CO)(4), and Mn-2(CO)(10), J PHYS CH A, 103(34), 1999, pp. 6835-6844
Electric field dependence of the exchange-correlation potential in molecular chains
Authors: van Gisbergen, SJA Schipper, PRT Gritsenko, OV Baerends, EJ Snijders, JG Champagne, B Kirtman, B
Citation: Sja. Van Gisbergen et al., Electric field dependence of the exchange-correlation potential in molecular chains, PHYS REV L, 83(4), 1999, pp. 694-697
Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin
Authors: van Gisbergen, SJA Rosa, A Ricciardi, G Baerends, EJ
Citation: Sja. Van Gisbergen et al., Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin, J CHEM PHYS, 111(6), 1999, pp. 2499-2506
Calculating frequency-dependent hyperpolarizabilities using time-dependentdensity functional theory (vol 109, pg 10644, 1998)
Authors: van Gisbergen, SJA Snijders, JG Baerends, EJ
Citation: Sja. Van Gisbergen et al., Calculating frequency-dependent hyperpolarizabilities using time-dependentdensity functional theory (vol 109, pg 10644, 1998), J CHEM PHYS, 111(14), 1999, pp. 6652-6652
Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains (vol 109, pg 10489, 1998)
Authors: Champagne, B Perpete, EA van Gisbergen, SJA Baerends, EJ Snijders, JG Soubra-Ghaoui, C Robins, KA Kirtman, B
Citation: B. Champagne et al., Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains (vol 109, pg 10489, 1998), J CHEM PHYS, 110(23), 1999, pp. 11664-11664
Implementation of time-dependent density functional response equations
Authors: van Gisbergen, SJA Snijders, JG Baerends, EJ
Citation: Sja. Van Gisbergen et al., Implementation of time-dependent density functional response equations, COMP PHYS C, 118(2-3), 1999, pp. 119-138
Electronic spectra of M(CO)(6) (M = Cr, Mo, W) revisited by a relativisticTDDFT approach
Authors: Rosa, A Baerends, EJ van Gisbergen, SJA van Lenthe, E Groeneveld, JA Snijders, JG
Citation: A. Rosa et al., Electronic spectra of M(CO)(6) (M = Cr, Mo, W) revisited by a relativisticTDDFT approach, J AM CHEM S, 121(44), 1999, pp. 10356-10365
Calculating frequency-dependent hyperpolarizabilities using time-dependentdensity functional theory
Authors: van Gisbergen, SJA Snijders, JG Baerends, EJ
Citation: Sja. Van Gisbergen et al., Calculating frequency-dependent hyperpolarizabilities using time-dependentdensity functional theory, J CHEM PHYS, 109(24), 1998, pp. 10644-10656
Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules
Authors: van Gisbergen, SJA Snijders, JG Baerends, EJ
Citation: Sja. Van Gisbergen et al., Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules, J CHEM PHYS, 109(24), 1998, pp. 10657-10668
Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains
Authors: Champagne, B Perpete, EA van Gisbergen, SJA Baerends, EJ Snijders, JG Soubra-Ghaoui, C Robins, KA Kirtman, B
Citation: B. Champagne et al., Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains, J CHEM PHYS, 109(23), 1998, pp. 10489-10498
Risultati: 1-19 |