Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde.
| Autor: | Io, Aiko1,2 (AUTHOR), Suzuki, Kimichi3,4,5 (AUTHOR) kimichi-suzuki@ma.dic.co.jp, Takagi, Makito1 (AUTHOR), Tachikawa, Masanori1 (AUTHOR) ki_suzuki@eis.hokudai.ac.jp |
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| Zdroj: | Journal of Chemical Physics. 11/7/2024, Vol. 161 Issue 17, p1-9. 9p. |
| Databáze: | Academic Search Ultimate |
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