| 1 |
Implementation of a Hybrid DFT Method for Calculating NMR Shieldings Using Slater-Type Orbitals with Spin-Orbital Coupling Included. Applications to (OS)-O-187, Pt-195, and C-13 in Heavy-Metal Complexes
Krykunov M, Ziegler T, van Lenthe E
Journal of Physical Chemistry A, 113(43), 11495, 2009 |
| 2 |
Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study
Fronzoni G, Stener M, Decleva P, Wang F, Ziegler T, van Lenthe E, Baerends EJ
Chemical Physics Letters, 416(1-3), 56, 2005 |
| 3 |
Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory
Poater J, van Lenthe E, Baerends EJ
Journal of Chemical Physics, 118(19), 8584, 2003 |
| 4 |
An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds
Belanzoni P, van Lenthe E, Baerends EJ
Journal of Chemical Physics, 114(10), 4421, 2001 |
| 5 |
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 complexes for the active center of [NiFe]-hydrogenase
Stein M, van Lenthe E, Baerends EJ, Lubitz W
Journal of Physical Chemistry A, 105(2), 416, 2001 |
| 6 |
Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism
Stein M, van Lenthe E, Baerends EJ, Lubitz W
Journal of the American Chemical Society, 123(24), 5839, 2001 |
| 7 |
Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects
van Lenthe E, Jan Baerends E
Journal of Chemical Physics, 112(19), 8279, 2000 |
| 8 |
Density functional calculations of g-tensors of low-spin iron(I) and iron(III) porphyrins
van Lenthe E, van der Avoird A, Hagen WR, Reijerse EJ
Journal of Physical Chemistry A, 104(10), 2070, 2000 |
| 9 |
Relativistic effects for NMR shielding constants in transition metal oxides using the zeroth-order regular approximation
Bouten R, Baerends EJ, van Lenthe E, Visscher L, Schreckenbach G, Ziegler T
Journal of Physical Chemistry A, 104(23), 5600, 2000 |
| 10 |
Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance
Wolff SK, Ziegler T, van Lenthe E, Baerends EJ
Journal of Chemical Physics, 110(16), 7689, 1999 |
