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Lixin Zheng
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Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
M Chen, L Zheng, B Santra, HY Ko, RA DiStasio Jr, ML Klein, R Car, X Wu
Nature Chemistry, 1, 2018
1992018
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
L Zheng, M Chen, Z Sun, HY Ko, B Santra, P Dhuvad, X Wu
The Journal of Chemical Physics 148 (16), 164505, 2018
762018
Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water
Z Sun, L Zheng, M Chen, ML Klein, F Paesani, X Wu
Physical review letters 121 (13), 137401, 2018
492018
X-ray absorption of liquid water by advanced ab initio methods
Z Sun, M Chen, L Zheng, J Wang, B Santra, H Shen, L Xu, W Kang, ...
Physical Review B 96 (10), 104202, 2017
192017
Solvated Hydroxide and Hydronium in Water Studied by ab initio Molecular Dynamics Based on PBE0 Hybrid Functional with van der Waals Interation
L Zheng, C Swartz, X Wu
APS March Meeting Abstracts, 2014
12014
Bridging X-ray absorption spectra and nuclear quantum effects in the hydrogen bond network of liquid water
Z Sun, L Zheng, M Chen, M Klein, X Wu, F Paesani
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018
2018
X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water
Z Sun, L Zheng, M Chen, ML Klein, F Paesani, X Wu
ChemRxiv, 2018
2018
Why does hydronium diffuse faster than hydroxide in liquid water?
M Chen, L Zheng, B Santra, HY Ko, RA DiStasio Jr, ML Klein, R Car, X Wu
arXiv preprint arXiv:1801.07841, 2018
2018
Properties of Liquid Water and Solvated Ions Based on First Principles Calculations
L Zheng
Temple University, 2018
2018
Nuclear quantum effect on hydrogen bond network fluctuation in liquid water inferred by X-ray absorption spectra
Z Sun, L Zheng, M Chen, F Paesani, X Wu
APS Meeting Abstracts, 2018
2018
The Molecular Structural and Electronic Properties of Liquid Water by ab initio Molecular Dynamics Simulation Based on SCAN Density Functional
L Zheng, Z Sun, X Wu
APS Meeting Abstracts, 2017
2017
Why does hydronium diffuse much faster than hydroxide in liquid water?
M Chen, L Zheng, B Santra, HY Ho, R DiStasio Jr, M Klein, R Car, X Wu
APS Meeting Abstracts, 2017
2017
Structural dynamics of solvated OH and HO in liquid water: an \textit{ab initio} molecular dynamics study using PBE0 hybrid functional with van der Waals …
L Zheng, X Wu
Bulletin of the American Physical Society 60, 2015
2015
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