
Importance of nuclear quantum effects on the hydration of chloride ion
Jianhang Xu, Zhaoru Sun, Chunyi Zhang, Mark DelloStritto, Deyu Lu, Michael L. Klein, and Xifan Wu
Physical Review Materials, January 2021

First-Principles Modeling of Sodium Ion and Water Intercalation into Titanium Disulfide Interlayers for Water Desalination
Lesheng Li, Shenzhen Xu and Emily A. Carter
Chem. Mater., November 2020

Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional
Jianhang Xu, Chunyi Zhang, Linfeng Zhang, Mohan Chen, Biswajit Santra, and Xifan Wu
Physical Review B, December 2020

Active learning of uniformly accurate interatomic potentials for materials simulation
L. Zhang, D-Y. Lin, H. Wang, R. Car, W. E, Phys. Rev. Mat. 3, 023804 (2019)
URL: https://doi.org/10.1103/PhysRevMaterials.3.023804

Signatures of a liquid-liquid transition in an ab-initio neural network model for water
Thomas E. Gartner III, Linfeng Zhang, Pablo M. Piaggi, Roberto Car, Athanassios Z. Panagiotopoulos, and Pablo G. Debenedetti , PNAS 2020

Hydrogen dynamics in supercritical water probed by neutron scattering and computer simulations
Carla Andreani, Giovanni Romanelli, Alexandra Parmentier, Roberto Senesi, Alexander I. Kolesnikov, Hsin-Yu Ko, Marcos Calegari Andrade, Roberto Car, J. Phys. Chem. Letters 2020

Structure of disordered TiO2 phases from ab initio based deep neural network simulations
Marcos F. Calegari Andrade and Annabella Selloni, Phys Rev Mat, accepted (2020)

Proton-transfer dynamics in ionized water chains using real-time Time Dependent Density Functional Theory
Citation: Vidushi Sharma, Marivi Fernández-Serra accepted, Physical Review Research

Machine Learning a Highly Accurate Exchange and Correlation Functional of the Electronic Density
Sebastian Dick and Marivi Fernandez-Serra, Nat Commun 11, 3509 (2020).

Isotope effects in x-ray absorption spectra of liquid water
Chunyi Zhang, Linfeng Zhang, Jianhang Xu, Fujie Tang, Biswajit Santra, and Xifan Wu
Physical Review B, September 2020

Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series
J. Chem. Phys. 150, 124505 (2019)
Citation: L. Zhou, J. Xu, L. Xu, and X. Wu

Hydration of NH+4 in water: bifurcated hydrogen bonding structures and fast rotational dynamics
Jianqing Guo, Liying Zhou, Andrea Zen, Angelos Michaelides, Xifan Wu, Enge Wang, Limei Xu, and Ji Chen
Phys. Rev. Lett.

Stabilization of Hydroxide Ion at Interface of Hydrophobic Monolayer on Water via Reduced Proton Transfer
Shanshan Yang, Mohan Chen, Yudan, Su, Jianhang Xu, Xifan Wu, and Chuanshan Tian
Submitted to Phys. Rev. Lett. (2020)

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy
D Lu, H Wang, M Chen, J Liu, L Lin, R Car, W. E, W Jia, L Zhang
Comp. Phys. Comm. 2020,

Isotope effects in liquid water via deep potential molecular dynamics
Hsin-Yu Ko, Linfeng Zhang, Biswajit Santra, Han Wang, Weinan E, Robert A DiStasio Jr, Roberto Car
Molecular Physics, 11(22), 3269-3281 (2019)

Neural Canonical Transformation with Symplectic Flows
Shuo-Hui Li, Chen-Xiao Dong, Linfeng Zhang, and Lei Wang
Physical Review X 10.2 (2020): 021020.
URL: DOI: 10.1103/PhysRevX.10.021020

DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models
Y. Zhang, H. Wang, W. Chen, J. Zeng, L. Zhang, H. Wang, W. E
Comp. Phys. Comm. (2020)
URL: https://www.sciencedirect.com/science/article/pii/S001046552030045X)

Aqueous Solvation of the Chloride Ion Revisited with Density Functional Theory: Impact of Correlation and Exchange Approximations
DelloStritto, M.; Xu, J.; Wu, X.; Klein, M. L.
Phys. Chem. Chem. Phys. 2020

Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations
Pablo M. Piaggi and Roberto Car
J. Chem. Phys. 152, 204116 (2020)

Raman spectrum and polarizability of liquid water from deep neural networks
Sommers, G. M., Calegari Andrade, M. F., Zhang, L., Wang, H. & Car, R.
Phys. Chem. Chem. Phys. 22, 10592 (2020)
URL: DOI: 10.1039/D0CP01893G

Enabling Large-Scale Condensed Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. I. Theory, Algorithm, and Performance
Hsin-Yu Ko, Junkeng Jia, Biswajit Santra, Xifan Wu, Roberto Car, and Robert A. DiStasio Jr.
J. Chem. Theory Comput. 16, 3757 (2020)

Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics
Calegari Andrade, M. F., Ko, H.-Y., Zhang, L., Car, R., & Selloni, A.
Chemical Science, 11(9), 2335–2341 (2020)

Deep neural network for the dielectric response of insulators
Linfeng Zhang, Mohan Chen, Xifan Wu, Han Wang and Roberto Car
Phys. Rev. B (RC), accepted, in production (2020)
Accepted 12 June 2020
URL: https://doi.org/10.1103/PhysRevB.102.041121

Learning from the Density to Correct Total Energy and Forces in First Principle Simulations
Sebastian Dick and Marivi Fernandez-Serra
arXiv:1812.06572

Effect of Functional and Electron Correlation on the Structure and Spectroscopy of the Al2O3(001)-H2O Interface.
Mark J. DelloStritto, Stephan M. Piontek, Michael L. Klein, and Eric Borguet
J. Phys. Chem. Lett.