검색결과 : 5건
| No. | Article |
|---|---|
| 1 |
Structure, energetics, and electronic properties of the surface of a promoted MoS2 catalyst: An ab initio local density functional study Raybaud P, Hafner J, Kresse G, Kasztelan S, Toulhoat H Journal of Catalysis, 190(1), 128, 2000 |
| 2 |
Ab-Initio Molecular-Dynamics Simulation of Liquid Water - Comparison 3 Gradient-Corrected Density Functionals Sprik M, Hutter J, Parrinello M Journal of Chemical Physics, 105(3), 1142, 1996 |
| 3 |
Ab-Initio Molecular-Dynamics Simulations Tuckerman ME, Ungar PJ, Vonrosenvinge T, Klein ML Journal of Physical Chemistry, 100(31), 12878, 1996 |
| 4 |
Ab-Initio Molecular-Dynamics Simulation of the Solvation and Transport of Hydronium and Hydroxyl Ions in Water Tuckerman M, Laasonen K, Sprik M, Parrinello M Journal of Chemical Physics, 103(1), 150, 1995 |
| 5 |
Ab-Initio Molecular-Dynamics of H2O Adsorbed on Solid MgO Langel W, Parrinello M Journal of Chemical Physics, 103(8), 3240, 1995 |