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Results: 1-25 | 26-50 | 51-67
Results: 26-50/67
Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations (GGAs) for the S(N)2 reaction F-+CH3F -> FCH3+F-: A qualitative rule to predict success or failure of GGAs
Authors: Gritsenko, OV Ensing, B Schipper, PRT Baerends, EJ
Citation: Ov. Gritsenko et al., Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations (GGAs) for the S(N)2 reaction F-+CH3F -> FCH3+F-: A qualitative rule to predict success or failure of GGAs, J PHYS CH A, 104(37), 2000, pp. 8558-8565
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
Relativistic effects for NMR shielding constants in transition metal oxides using the zeroth-order regular approximation
Authors: Bouten, R Baerends, EJ van Lenthe, E Visscher, L Schreckenbach, G Ziegler, T
Citation: R. Bouten et al., Relativistic effects for NMR shielding constants in transition metal oxides using the zeroth-order regular approximation, J PHYS CH A, 104(23), 2000, pp. 5600-5611
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
Kohn-Sham density functional theory: Predicting and understanding chemistry
Authors: Bickelhaupt, FM Baerends, EJ
Citation: Fm. Bickelhaupt et Ej. Baerends, Kohn-Sham density functional theory: Predicting and understanding chemistry, REV COMP CH, 15, 2000, pp. 1-86
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
Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory
Authors: Van Gisbergen, SJA Guerra, CF Baerends, EJ
Citation: Sja. Van Gisbergen et al., Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory, J COMPUT CH, 21(16), 2000, pp. 1511-1523
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
The effect of corrugation on the quantum dynamics of dissociative and diffractive scattering of H-2 from Pt(111)
Authors: Pijper, E Kroes, GJ Olsen, RA Baerends, EJ
Citation: E. Pijper et al., The effect of corrugation on the quantum dynamics of dissociative and diffractive scattering of H-2 from Pt(111), J CHEM PHYS, 113(18), 2000, pp. 8300-8312
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
Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modeling with a statistical average of different orbital model potentials
Authors: Gritsenko, OV Schipper, PRT Baerends, EJ
Citation: Ov. Gritsenko et al., Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modeling with a statistical average of different orbital model potentials, INT J QUANT, 76(3), 2000, pp. 407-419
Molecular knife throwing: aiming for dissociation at specific surface sites through state-selection
Authors: McCormack, DA Kroes, GJ Olsen, RA Groeneveld, JA van Stralen, JNP Baerends, EJ Mowrey, RC
Citation: Da. Mccormack et al., Molecular knife throwing: aiming for dissociation at specific surface sites through state-selection, CHEM P LETT, 328(4-6), 2000, pp. 317-324
Hydrogen bonding in DNA base pairs: Reconciliation of theory and experiment
Authors: Guerra, CF Bickelhaupt, FM Snijders, JG Baerends, EJ
Citation: Cf. Guerra et al., Hydrogen bonding in DNA base pairs: Reconciliation of theory and experiment, J AM CHEM S, 122(17), 2000, pp. 4117-4128
Bonding analysis in inorganic transition-metal cubic clusters, 5 - M-8(mu(8)-E ')(mu(4)-E)(6)L-8 species centered and hexacapped by main-group atoms
Authors: Gautier, R Ogliaro, F Halet, JF Saillard, JY Baerends, EJ
Citation: R. Gautier et al., Bonding analysis in inorganic transition-metal cubic clusters, 5 - M-8(mu(8)-E ')(mu(4)-E)(6)L-8 species centered and hexacapped by main-group atoms, EUR J INORG, (7), 1999, pp. 1161-1168
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
Density functional study of magnetic coupling parameters: F and H hyperfine splitting constants for the prototype inorganic (d(1)) and organic (p(1))radicals TiF3 and CH3
Authors: Belanzoni, P Baerends, EJ Gribnau, M
Citation: P. Belanzoni et al., Density functional study of magnetic coupling parameters: F and H hyperfine splitting constants for the prototype inorganic (d(1)) and organic (p(1))radicals TiF3 and CH3, J PHYS CH A, 103(19), 1999, pp. 3732-3744
Ground state of the (H2O)(2)(+) radical cation: DFT versus post-Hartree-Fock methods
Authors: Sodupe, M Bertran, J Rodriguez-Santiago, L Baerends, EJ
Citation: M. Sodupe et al., Ground state of the (H2O)(2)(+) radical cation: DFT versus post-Hartree-Fock methods, J PHYS CH A, 103(1), 1999, pp. 166-170
The nature of the hydrogen bond in DNA base pairs: The role of charge transfer and resonance assistance
Authors: Guerra, CF Bickelhaupt, FM Snijders, JG Baerends, EJ
Citation: Cf. Guerra et al., The nature of the hydrogen bond in DNA base pairs: The role of charge transfer and resonance assistance, CHEM-EUR J, 5(12), 1999, pp. 3581-3594
Oxygen adsorption on Ag(110): density functional theory band structure calculations and dynamical simulations
Authors: Pazzi, VI Philipsen, PHT Baerends, EJ Tantardini, GF
Citation: Vi. Pazzi et al., Oxygen adsorption on Ag(110): density functional theory band structure calculations and dynamical simulations, SURF SCI, 443(1-2), 1999, pp. 1-12
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
Rotational effects on vibrational excitation of H-2 on Cu(100)
Authors: McCormack, DA Kroes, GJ Olsen, RA Baerends, EJ Mowrey, RC
Citation: Da. Mccormack et al., Rotational effects on vibrational excitation of H-2 on Cu(100), PHYS REV L, 82(7), 1999, pp. 1410-1413
Benchmark calculations of chemical reactions in density functional theory:Comparison of the accurate Kohn-Sham solution with generalized gradient approximations for the H-2+H and H-2+H-2 reactions
Authors: Schipper, PRT Gritsenko, OV Baerends, EJ
Citation: Prt. Schipper et al., Benchmark calculations of chemical reactions in density functional theory:Comparison of the accurate Kohn-Sham solution with generalized gradient approximations for the H-2+H and H-2+H-2 reactions, J CHEM PHYS, 111(9), 1999, pp. 4056-4067
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
Atomic and molecular hydrogen interacting with Pt(111)
Authors: Olsen, RA Kroes, GJ Baerends, EJ
Citation: Ra. Olsen et al., Atomic and molecular hydrogen interacting with Pt(111), J CHEM PHYS, 111(24), 1999, pp. 11155-11163
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
Risultati: 1-25 | 26-50 | 51-67