2009 |
4 | EE | Daan P. Geerke,
Sandra Luber,
Koni H. Marti,
Wilfred F. van Gunsteren:
On the direct calculation of the free energy of quantization for molecular systems in the condensed phase.
Journal of Computational Chemistry 30(4): 514-523 (2009) |
2006 |
3 | EE | Haibo Yu,
Daan P. Geerke,
Haiyan Liu,
Wilfred F. van Gunsteren:
Molecular dynamics simulations of liquid methanol and methanol-water mixtures with polarizable models.
Journal of Computational Chemistry 27(13): 1494-1504 (2006) |
2005 |
2 | EE | G. Theodoor De Jong,
Daan P. Geerke,
Axel Diefenbach,
Miquel Solà,
F. Matthias Bickelhaupt:
Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study.
Journal of Computational Chemistry 26(10): 1006-1020 (2005) |
1 | EE | Markus Christen,
Philippe H. Hünenberger,
Dirk Bakowies,
Riccardo Baron,
Roland Bürgi,
Daan P. Geerke,
Tim N. Heinz,
Mika A. Kastenholz,
Vincent Kräutler,
Chris Oostenbrink,
Christine Peter,
Daniel Trzesniak,
Wilfred F. van Gunsteren:
The GROMOS software for biomolecular simulation: GROMOS05.
Journal of Computational Chemistry 26(16): 1719-1751 (2005) |