296 citations · 473 across the 4 of their papers we have counts for
4 papers
Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water
Zhaoru Sun, Lixin Zheng, Mohan Chen +3
Electron-hole excitation theory is used to unveil the role of nuclear quantum effects on the X-ray absorption spectral signatures of water, whose structure is computed via path-int…
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…
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…