study of nuclear quantum effects in water

Thomsen, B. ; Shiga, Motoyuki

We present our recent findings on nuclear quantum effects in water from path integral molecular dynamics simulations. This includes both the temperature/state dependence when going from ambient to sub- and supercritical water, and the isotope substitution effect in going from HO to DO, TO and HDO(aq) and HTO(aq).

Language	:	English
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Meeting title	:	第24回理論化学討論会
Held date	:	2022/05
Location (city)	:	金沢
Location (country)	:	日本
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Registration No. : BB20220117
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