Calculation of Free Energy Profiles for Elementary Bimolecular Reactions by ab Initio Molecular Dynamics: Sampling Methods and Thermostat Considerations

✍ Scribed by Kelly, Evan; Seth, Michael; Ziegler, Tom

• Book ID: 121081022
• Publisher: American Chemical Society
• Year: 2004
• Tongue: English
• Weight: 357 KB
• Volume: 108
• Category: Article
• ISSN: 1089-5639
• DOI: 10.1021/jp036007v