| 1 |
Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation
Seth M, Ziegler T, Banerjee A, Autschbach J, van Gisbergen SJA, Baerends EJ
Journal of Chemical Physics, 120(23), 10942, 2004 |
| 2 |
Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules
Autschbach J, Ziegler T, van Gisbergen SJA, Baerends EJ
Journal of Chemical Physics, 116(16), 6930, 2002 |
| 3 |
On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies
Gruning M, Gritsenko OV, van Gisbergen SJA, Baerends EJ
Journal of Chemical Physics, 116(22), 9591, 2002 |
| 4 |
Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules
Autschbach J, Patchkovskii S, Ziegler T, van Gisbergen SJA, Baerends EJ
Journal of Chemical Physics, 117(2), 581, 2002 |
| 5 |
Response properties of furan homologues by time-dependent density functional theory
Hieringer W, van Gisbergen SJA, Baerends EJ
Journal of Physical Chemistry A, 106(43), 10380, 2002 |
| 6 |
Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
Gruning M, Gritsenko OV, van Gisbergen SJA, Baerends EJ
Journal of Chemical Physics, 114(2), 652, 2001 |
| 7 |
The optical spectra of NiP, NiPz, NiTBP, and NiPc: Electronic effects of meso-tetraaza substitution and tetrabenzo annulation
Rosa A, Ricciardi G, Baerends EJ, van Gisbergen SJA
Journal of Physical Chemistry A, 105(13), 3311, 2001 |
| 8 |
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)(+)
Gruning M, Gritsenko OV, van Gisbergen SJA, Baerends EJ
Journal of Physical Chemistry A, 105(40), 9211, 2001 |
| 9 |
Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials
Schipper PRT, Gritsenko OV, van Gisbergen SJA, Baerends EJ
Journal of Chemical Physics, 112(3), 1344, 2000 |
| 10 |
Excitation energies of dissociating H-2: A problematic case for the adiabatic approximation of time-dependent density functional theory
Gritsenko OV, van Gisbergen SJA, Gorling A, Baerends EJ
Journal of Chemical Physics, 113(19), 8478, 2000 |
