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
L. Zhang, D-Y. Lin, H. Wang, R. Car, W. E, Phys. Rev. Mat. 3, 023804 (2019)
Carla Andreani, Giovanni Romanelli, Alexandra Parmentier, Roberto Senesi, Alexander I. Kolesnikov, Hsin-Yu Ko, Marcos Calegari Andrade, Roberto Car, J. Phys. Chem. Letters 2020
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
Sebastian Dick and Marivi Fernandez-Serra, Nat Commun 11, 3509 (2020).
Chunyi Zhang, Linfeng Zhang, Jianhang Xu, Fujie Tang, Biswajit Santra, and Xifan Wu
Physical Review B, September 2020
J. Chem. Phys. 150, 124505 (2019)
Citation: L. Zhou, J. Xu, L. Xu, and X. Wu
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)
D Lu, H Wang, M Chen, J Liu, L Lin, R Car, W. E, W Jia, L Zhang
Comp. Phys. Comm. 2020,
Hsin-Yu Ko, Linfeng Zhang, Biswajit Santra, Han Wang, Weinan E, Robert A DiStasio Jr, Roberto Car
Molecular Physics, 11(22), 3269-3281 (2019)
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)
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)
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)
Linfeng Zhang, Mohan Chen, Xifan Wu, Han Wang and Roberto Car
Phys. Rev. B (RC), accepted, in production (2020)
Accepted 12 June 2020
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.