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ABSTRACT:
SUBMITTER: Ohto T
PROVIDER: S-EPMC6748669 | biostudies-literature | 2019 Aug
REPOSITORIES: biostudies-literature
Ohto Tatsuhiko T Dodia Mayank M Xu Jianhang J Imoto Sho S Tang Fujie F Zysk Frederik F Kühne Thomas D TD Shigeta Yasuteru Y Bonn Mischa M Wu Xifan X Nagata Yuki Y
The journal of physical chemistry letters 20190813 17
Density functional theory-based molecular dynamics simulations are increasingly being used for simulating aqueous interfaces. Nonetheless, the choice of the appropriate density functional, critically affecting the outcome of the simulation, has remained arbitrary. Here, we assess the performance of various exchange-correlation (XC) functionals, based on the metrics relevant to sum-frequency generation spectroscopy. The structure and dynamics of water at the water-air interface are governed by he ...[more]