| 1 |
Improved description of chemical barriers with generalized gradient approximations (GGAs) and meta-GGAs
Gruning M, Gritsenko OV, Baerends EJ
Journal of Physical Chemistry A, 108(20), 4459, 2004 |
| 2 |
Performance of density functionals for calculating barrier heights of chemical reactions relevant to astrophysics
Andersson S, Gruning M
Journal of Physical Chemistry A, 108(37), 7621, 2004 |
| 3 |
Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H-2
Gruning M, Gritsenko OV, Baerends EJ
Journal of Chemical Physics, 118(16), 7183, 2003 |
| 4 |
Exchange potential from the common energy denominator approximation for the Kohn-Sham Green's function: Application to (hyper)polarizabilities of molecular chains
Gruning M, Gritsenko OV, Baerends EJ
Journal of Chemical Physics, 116(15), 6435, 2002 |
| 5 |
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 |
| 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 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 |
| 8 |
Density Functional study of the photoactive yellow protein's chromophore
Sergi A, Gruning M, Ferrario M, Buda F
Journal of Physical Chemistry B, 105(19), 4386, 2001 |
