๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

A Study of Pore Blockage in Silicalite Zeolite Using Free Energy Perturbation Calculations

โœ Scribed by Gupta, Amit; Snurr, Randall Q.

Book ID
127340979
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
452 KB
Volume
109
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Improving the efficiency and reliability
Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods
โœ Nandou Lu; David A. Kofke; Thomas B. Woolf ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 166 KB

A challenge in free energy calculation for complex molecular systems by computer simulation is to obtain a reliable estimate within feasible computational time. In this study, we suggest an answer to this challenge by exploring a simple method, overlap sampling (OS), for producing reliable free-ener

Calculation of relative free energy diff
Calculation of relative free energy differences for the covalent hydration of organic compounds: A combined quantum mechanical and free energy perturbation study
โœ Mark D. Erion; M. Rami Reddy ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 838 KB

The relative free energy difference (AAGhyd) for the reversible addition of water to two unsaturated molecules is accurately computed using a combination of ab initio quantum mechanical calculations and free energy perturbation methods. Initial attempts to calculate the absolute hydration free energ