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Results: 1-25 | 26-50 | 51-67 |
Results: 51-67/67
Six-dimensional quantum dynamics of dissociative chemisorption of H-2 on Cu(100) (vol 107, pg 3309, 1997)
Authors: Kroes, GJ Baerends, EJ Mowrey, RC
Citation: Gj. Kroes et al., Six-dimensional quantum dynamics of dissociative chemisorption of H-2 on Cu(100) (vol 107, pg 3309, 1997), J CHEM PHYS, 110(5), 1999, pp. 2738-2739
Dissociative adsorption of H-2 on Cu(100): A four-dimensional study of theeffect of rotational motion on the reaction dynamics (vol 106, pg 4248, 1997)
Authors: Mowrey, RC Kroes, GJ Wiesenekker, G Baerends, EJ
Citation: Rc. Mowrey et al., Dissociative adsorption of H-2 on Cu(100): A four-dimensional study of theeffect of rotational motion on the reaction dynamics (vol 106, pg 4248, 1997), J CHEM PHYS, 110(5), 1999, pp. 2740-2740
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
Geometry optimizations in the zero order regular approximation for relativistic effects
Authors: van Lenthe, E Ehlers, A Baerends, EJ
Citation: E. Van Lenthe et al., Geometry optimizations in the zero order regular approximation for relativistic effects, J CHEM PHYS, 110(18), 1999, pp. 8943-8953
Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance
Authors: Wolff, SK Ziegler, T van Lenthe, E Baerends, EJ
Citation: Sk. Wolff et al., Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance, J CHEM PHYS, 110(16), 1999, pp. 7689-7698
Rotational effects in six-dimensional quantum dynamics for reaction of H-2on Cu(100)
Authors: McCormack, DA Kroes, GJ Olsen, RA Baerends, EJ Mowrey, RC
Citation: Da. Mccormack et al., Rotational effects in six-dimensional quantum dynamics for reaction of H-2on Cu(100), J CHEM PHYS, 110(14), 1999, pp. 7008-7020
The d(0), d(1) and d(2) configurations in known and unknown tetrathiometalcompounds MS4n- (M = Mo, Tc, Ru; W, Re, Os). A quantum chemical study
Authors: Zalis, S Stoll, H Baerends, EJ Kaim, W
Citation: S. Zalis et al., The d(0), d(1) and d(2) configurations in known and unknown tetrathiometalcompounds MS4n- (M = Mo, Tc, Ru; W, Re, Os). A quantum chemical study, INORG CHEM, 38(26), 1999, pp. 6101-6105
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
Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials
Authors: Gritsenko, OV Schipper, PRT Baerends, EJ
Citation: Ov. Gritsenko et al., Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials, CHEM P LETT, 302(3-4), 1999, pp. 199-207
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
The mechanism of zinc(II)-dithiocarbamate-accelerated vulcanization uncovered; Theoretical and experimental evidence
Authors: Nieuwenhuizen, PJ Ehlers, AW Haasnoot, JG Janse, SR Reedijk, J Baerends, EJ
Citation: Pj. Nieuwenhuizen et al., The mechanism of zinc(II)-dithiocarbamate-accelerated vulcanization uncovered; Theoretical and experimental evidence, J AM CHEM S, 121(1), 1999, pp. 163-168
Six-dimensional quantum dynamics of dissociation of rotationally excited H-2 on Cu(100)
Authors: McCormack, DA Kroes, GJ Baerends, EJ Mowrey, RC
Citation: Da. Mccormack et al., Six-dimensional quantum dynamics of dissociation of rotationally excited H-2 on Cu(100), FARADAY DIS, (110), 1998, pp. 267-285
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
Metal-to-ligand charge transfer photochemistry: Homolysis of the Mn-Cl bond in the mer-Mn(Cl)(CO)(3)(alpha-diimine) complex and its absence in the fac-isomer
Authors: Rosa, A Ricciardi, G Baerends, EJ Stufkens, DJ
Citation: A. Rosa et al., Metal-to-ligand charge transfer photochemistry: Homolysis of the Mn-Cl bond in the mer-Mn(Cl)(CO)(3)(alpha-diimine) complex and its absence in the fac-isomer, INORG CHEM, 37(24), 1998, pp. 6244-6254
Metal-CO photodissociation in transition metal complexes: The role of ligand-field and charge-transfer excited states in the photochemical dissociation of metal-ligand bonds
Authors: Baerends, EJ Rosa, A
Citation: Ej. Baerends et A. Rosa, Metal-CO photodissociation in transition metal complexes: The role of ligand-field and charge-transfer excited states in the photochemical dissociation of metal-ligand bonds, COORD CH RE, 177, 1998, pp. 97-125
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