검색결과 : 4건
| No. | Article |
|---|---|
| 1 |
The thermal stability of lattice-energy minima of 5-fluorouracil: Metadynamics as an aid to polymorph prediction Karamertzanis PG, Raiteri P, Parrinello M, Leslie M, Price SL Journal of Physical Chemistry B, 112(14), 4298, 2008 |
| 2 |
Toward the computational design of diastereomeric resolving agents: An experimental and computational study of 1-phenylethylammonium-2-phenylacetate derivatives Karamertzanis PG, Anandamanoharan PR, Fernandes P, Cains PW, Vickers M, Tocher DA, Florence AJ, Price SL Journal of Physical Chemistry B, 111(19), 5326, 2007 |
| 3 |
Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations van Mourik T, Karamertzanis PG, Price SL Journal of Physical Chemistry A, 110(1), 8, 2006 |
| 4 |
Challenges of crystal structure prediction of diastereomeric salt pairs Karamertzanis PG, Price SL Journal of Physical Chemistry B, 109(36), 17134, 2005 |