Publications by authors named "Xifan Wu"

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Simulations of dielectric permittivity of water by machine learned potentials with long-range Coulombic interactions.
Kehan Cai, Chunyi Zhang, Xifan Wu

J Chem Phys· November 2025

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Pressure-induced structural and dielectric changes in liquid water at room temperature.
Yizhi Song, Xifan Wu

J Chem Phys· March 2025

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Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces.
Chunyi Zhang, Marcos F Calegari Andrade, Zachary K Goldsmith, Abhinav S Raman, Yifan Li, Xifan Wu

Nat Commun· November 2024

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Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach.
Fujie Tang, Kefeng Shi, Xifan Wu

J Chem Phys· November 2023

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Why Dissolving Salt in Water Decreases Its Dielectric Permittivity.
Chunyi Zhang, Shuwen Yue, Athanassios Z Panagiotopoulos, Michael L Klein, Xifan Wu

Phys Rev Lett· August 2023

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DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials.
Wenfei Li, Qi Ou, Yixiao Chen, Yu Cao, Renxi Liu, Xifan Wu

J Phys Chem A· December 2022

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Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling.
Renxi Liu, Chunyi Zhang, Xinyuan Liang, Jianchuan Liu, Xifan Wu

J Chem Phys· July 2022

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Many-body effects in the X-ray absorption spectra of liquid water.
Fujie Tang, Zhenglu Li, Chunyi Zhang, Steven G Louie, Roberto Car, Xifan Wu

Proc Natl Acad Sci U S A· May 2022

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Convert Widespread Paraelectric Perovskite to Ferroelectrics.
Hongwei Wang, Fujie Tang, Massimiliano Stengel, Hongjun Xiang, Qi An, Xifan Wu

Phys Rev Lett· May 2022

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Dissolving salt is not equivalent to applying a pressure on water.
Chunyi Zhang, Shuwen Yue, Athanassios Z Panagiotopoulos, Michael L Klein, Xifan Wu

Nat Commun· February 2022

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Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials.
Chunyi Zhang, Fujie Tang, Mohan Chen, Jianhang Xu, Linfeng Zhang, Xifan Wu

J Phys Chem B· October 2021

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Stabilization of Hydroxide Ions at the Interface of a Hydrophobic Monolayer on Water via Reduced Proton Transfer.
Shanshan Yang, Mohan Chen, Yudan Su, Jianhang Xu, Xifan Wu

Phys Rev Lett· October 2020

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Hydration of NH_{4}^{+} in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics.
Jianqing Guo, Liying Zhou, Andrea Zen, Angelos Michaelides, Xifan Wu

Phys Rev Lett· September 2020

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Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics. 1. Theory, Algorithm, and Performance.
Hsin-Yu Ko, Junteng Jia, Biswajit Santra, Xifan Wu, Roberto Car

J Chem Theory Comput· June 2020

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Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations.
Mark DelloStritto, Jianhang Xu, Xifan Wu, Michael L Klein

Phys Chem Chem Phys· May 2020

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Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface.
Tatsuhiko Ohto, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Xifan Wu

J Phys Chem Lett· September 2019

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Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series.
Liying Zhou, Jianhang Xu, Limei Xu, Xifan Wu

J Chem Phys· March 2019

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Tuning the Néel Temperature of Hexagonal Ferrites by Structural Distortion.
Kishan Sinha, Haohan Wang, Xiao Wang, Liying Zhou, Yuewei Yin, Xifan Wu

Phys Rev Lett· December 2018

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Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water.
Zhaoru Sun, Lixin Zheng, Mohan Chen, Michael L Klein, Francesco Paesani, Xifan Wu

Phys Rev Lett· September 2018

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Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer.
Mohan Chen, Lixin Zheng, Biswajit Santra, Hsin-Yu Ko, Robert A DiStasio, Xifan Wu

Nat Chem· April 2018

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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, Hsin-Yu Ko, Biswajit Santra, Xifan Wu

J Chem Phys· April 2018

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Additive Neuroprotective Effect of Borneol with Mesenchymal Stem Cells on Ischemic Stroke in Mice.
Xiao-Guang Zhang, Chang Shan, Jia-Zhen Zhu, Xiao-Yi Bao, Qiang Tong, Xi-Fan Wu

Front Physiol· January 2018

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Borneol Attenuates Ultrasound-Targeted Microbubble Destruction-Induced Blood-Brain Barrier Opening in Focal Cerebral Ischemia.
Xiao-Guang Zhang, Ye Song, Chang Shan, Xi-Fan Wu, Yan-Hua Tong

Front Neurol· December 2017

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Ab initio theory and modeling of water.
Mohan Chen, Hsin-Yu Ko, Richard C Remsing, Marcos F Calegari Andrade, Biswajit Santra, Xifan Wu

Proc Natl Acad Sci U S A· October 2017

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Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.
Jianwei Sun, Richard C Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Xifan Wu

Nat Chem· September 2016

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