To obtain a transition state TS in solution chemical reaction, a new TS Ε½ . optimization method has been proposed on a multidimensional free energy surface FES . Analogous to the method for the BornαOppenheimer potential energy surface using ab initio molecular orbital calculation, the present metho
Optimizing the Structures of Minimum and Transition State on the Free Energy Surface
β Scribed by Yang, Sheng-Yong; Hristov, Iordan; Fleurat-Lessard, Paul; Ziegler, Tom
- Book ID
- 120047781
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 288 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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## Abstract A sampling method is proposed for the efficient acquisition of minimum freeβenergy path (MFEP). Here, the MFEP optimization is realized based on the sampling via single onβtheβpath random walk simulation. The present strategy naturally ensures the onβtheβpath structural continuity so th