| 1 |
Optimal binding site of a methane molecule on the silanol covered (010) surface of silicalite-1: ONIOM calculations
Remsungnen T, Kormilets V, Loisruangsin A, Schuring A, Fritzsche S, Haberlandt R, Hannongbua S
Journal of Physical Chemistry B, 110(24), 11932, 2006 |
| 2 |
Structure and energetics of water-silanol binding on the surface of silicalite-1: Quantum chemical calculations
Saengsawang O, Remsungnen T, Fritzsche S, Haberlandt R, Hannongbua S
Journal of Physical Chemistry B, 109(12), 5684, 2005 |
| 3 |
Concentration dependence of the methane structure in silicalite-1: A molecular dynamics study using the M phi ller-Plesset-based potential
Bussai C, Fritzsche S, Haberlandt R, Hannongbua S
Langmuir, 21(13), 5847, 2005 |
| 4 |
A novel Moller-Plesset perturbation based potential for determining the structural and dynamical properties of methane in silicalite-1: A molecular dynamics study
Bussai C, Fritzsche S, Haberlandt R, Hannongbua S
Journal of Physical Chemistry B, 108(35), 13347, 2004 |
| 5 |
Formation of low-density water clusters in the silicalite-1 cage: A molecular dynamics study
Bussai C, Fritzsche S, Haberlandt R, Hannongbua S
Journal of Physical Chemistry B, 107(45), 12444, 2003 |
| 6 |
On the diffusion of water in silicalite-1: MD simulations using ab initio fitted potential and PFG NMR measurements
Bussai C, Vasenkov S, Liu H, Bohlmann W, Fritzsche S, Hannongbua S, Haberlandt R, Karger J
Applied Catalysis A: General, 232(1-2), 59, 2002 |
| 7 |
Ab initio potential energy surface and molecular dynamics simulations for the determination of the diffusion coefficient of water in silicalite-1
Bussai C, Hannongbua S, Fritzsche S, Haberlandt R
Chemical Physics Letters, 354(3-4), 310, 2002 |
| 8 |
On entropic barriers for diffusion in zeolites: A molecular dynamics study
Schuring A, Auerbach SM, Fritzsche S, Haberlandt R
Journal of Chemical Physics, 116(24), 10890, 2002 |
| 9 |
Understanding the movement, encapsulation, and energy barrier of water molecule diffusion into and in silicalites using ab initio calculations
Bussai C, Hannongbua S, Haberlandt R
Journal of Physical Chemistry B, 105(17), 3409, 2001 |
| 10 |
Molecular dynamics under the confinement by the host lattice in zeolitic adsorbate-adsorbent systems
Haberlandt R, Karger J
Chemical Engineering Journal, 74(1-2), 15, 1999 |
