Molecular Simulation of the Hydration of Ethene to Ethanol Using Ab Initio Potentials and Free Energy Curves

2007 ◽  
Vol 111 (51) ◽  
pp. 13515-13520 ◽  
Author(s):  
S. Tolosa Arroyo ◽  
J. C. Corchado Martin-Romo ◽  
A. Hidalgo Garcia ◽  
J. A. Sansón Martín
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Molecular Simulation ◽  
Ab Initio Potentials

Molecular simulation of the vapour–liquid phase coexistence of neon and argon using ab initio potentials

2001 ◽  
Vol 3 (7) ◽  
pp. 1297-1302 ◽  
Author(s):  
Patrick S. Vogt ◽  
Rail Liapine ◽  
Barbara Kirchner ◽  
Anthony J. Dyson ◽  
Hanspeter Huber ◽  
...  
Keyword(s):  
Liquid Phase ◽  
Ab Initio ◽  
Molecular Simulation ◽  
Phase Coexistence ◽  
Ab Initio Potentials

Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials

2018 ◽  
Vol 14 (6) ◽  
pp. 3262-3271 ◽  
Author(s):  
Carlos Bistafa ◽  
Yukichi Kitamura ◽  
Marilia T. C. Martins-Costa ◽  
Masataka Nagaoka ◽  
Manuel F. Ruiz-López
Keyword(s):  
Free Energy ◽  
Complex Systems ◽  
Ab Initio ◽  
Energy Minimization ◽  
Cost Effective ◽  
Free Energy Minimization ◽  
Cost Effective Method ◽  
Ab Initio Potentials
Sign in / Sign up

Export Citation Format

Share Document