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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…
Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical Ensemble
Lixin Zheng, Mohan Chen, Zhaoru Sun +4
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carr…
Ab initio theory and modeling of water
Mohan Chen, Hsin-Yu Ko, Richard C. Remsing +8
Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio app…
X-ray absorption of liquid water by advanced ab initio methods
Zhaoru Sun, Mohan Chen, Lixin Zheng +7
Oxygen K-edge X-ray absorption spectra of liquid water are computed based on the configurations from advanced ab initio molecular dynamics simulations, as well as an electron excit…
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…