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Why does hydronium diffuse faster than hydroxide in liquid water?
Mohan Chen, Lixin Zheng, Biswajit Santra +5
Proton transfer via hydronium and hydroxide ions in water is ubiquitous. It underlies acid-base chemistry, certain enzyme reactions, and even infection by the flu. Despite two-cent…
Local Structure Analysis in Liquid Water
Biswajit Santra, Robert A. DiStasio, Fausto Martelli +1
Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic…
The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
Robert A. DiStasio, Biswajit Santra, Zhaofeng Li +2
In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy o…