Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solution

✍ Scribed by Norio Takenaka; Yukichi Kitamura; Yoshiyuki Koyano; Toshio Asada; Masataka Nagaoka

• Publisher: Springer
• Year: 2011
• Tongue: English
• Weight: 844 KB
• Volume: 130
• Category: Article
• ISSN: 1432-2234
• DOI: 10.1007/s00214-011-0962-4