AAAAAA

   
Results: 1-11 |
Results: 11
g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexesfor the active center of [NiFe]-hydrogenase
Authors: Stein, M van Lenthe, E Baerends, EJ Lubitz, W
Citation: M. Stein et al., g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexesfor the active center of [NiFe]-hydrogenase, J PHYS CH A, 105(2), 2001, pp. 416-425
An evaluation of the density functional approach in the zero order regularapproximation for relativistic effects: Magnetic interactions in small metal compounds
Authors: Belanzoni, P van Lenthe, E Baerends, EJ
Citation: P. Belanzoni et al., An evaluation of the density functional approach in the zero order regularapproximation for relativistic effects: Magnetic interactions in small metal compounds, J CHEM PHYS, 114(10), 2001, pp. 4421-4433
Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism
Authors: Stein, M van Lenthe, E Baerends, EJ Lubitz, W
Citation: M. Stein et al., Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism, J AM CHEM S, 123(24), 2001, pp. 5839-5840
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
Density functional calculations of g-tensors of low-spin iron(I) and iron(III) porphyrins
Authors: van Lenthe, E van der Avoird, A Hagen, WR Reijerse, EJ
Citation: E. Van Lenthe et al., Density functional calculations of g-tensors of low-spin iron(I) and iron(III) porphyrins, J PHYS CH A, 104(10), 2000, pp. 2070-2077
Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects
Authors: van Lenthe, E Jan Baerends, E
Citation: E. Van Lenthe et E. Jan Baerends, Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects, J CHEM PHYS, 112(19), 2000, pp. 8279-8292
Relativistic regular approximations revisited: An infinite-order relativistic approximation
Authors: Dyall, KG van Lenthe, E
Citation: Kg. Dyall et E. Van Lenthe, Relativistic regular approximations revisited: An infinite-order relativistic approximation, J CHEM PHYS, 111(4), 1999, pp. 1366-1372
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
On the distinction between scalar and spin-orbit relativistic effects
Authors: Visscher, L van Lenthe, E
Citation: L. Visscher et E. Van Lenthe, On the distinction between scalar and spin-orbit relativistic effects, CHEM P LETT, 306(5-6), 1999, pp. 357-365
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
Risultati: 1-11 |