Solvent dependence of double proton transfer in the formic acid-formamidine complex: Path integral molecular dynamics investigation

Solvent dependence of double proton transfer in the formic acid-formamidine complex: Path integral molecular dynamics investigation

© 2017 American Chemical Society. Solvent dependence of double proton transfer in the formic acid-formamidine (FA-FN) complex at room temperature was investigated by means of ab initio path integral molecular dynamics (AIPIMD) simulation with taking nuclear quantum and thermal effects into account....

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書目詳細資料
Main Authors:	Nawee Kungwan, Chanisorn Ngaojampa, Yudai Ogata, Tsutomu Kawatsu, Yuki Oba, Yukio Kawashima, Masanori Tachikawa
格式:	雜誌
出版:	2018
主題:	Chemistry
在線閱讀:	https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85032703196&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/57008
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