Artikkelit, joihin on yleisen käytön mandaatti - Xifan WuLisätietoja
Saatavilla jossain: 44
Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of physics: Condensed matter 29 (46), 465901, 2017
Mandaatit: US National Science Foundation, US Department of Energy, Swiss National …
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
J Sun, RC Remsing, Y Zhang, Z Sun, A Ruzsinszky, H Peng, Z Yang, ...
Nature chemistry 8 (9), 831-836, 2016
Mandaatit: US National Science Foundation, US Department of Energy
Ab initio theory and modeling of water
M Chen, HY Ko, RC Remsing, MF Calegari Andrade, B Santra, Z Sun, ...
Proceedings of the National Academy of Sciences 114 (41), 10846-10851, 2017
Mandaatit: US National Science Foundation, US Department of Energy
Emergence of room-temperature ferroelectricity at reduced dimensions
D Lee, H Lu, Y Gu, SY Choi, SD Li, S Ryu, TR Paudel, K Song, E Mikheev, ...
Science 349 (6254), 1314-1317, 2015
Mandaatit: US Department of Energy
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
Y Zhang, J Sun, JP Perdew, X Wu
Physical Review B 96 (3), 035143, 2017
Mandaatit: US National Science Foundation, US Department of Energy, US Department of …
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 10 (4), 413-419, 2018
Mandaatit: US National Science Foundation, US Department of Energy
Deep neural network for the dielectric response of insulators
L Zhang, M Chen, X Wu, H Wang, W E, R Car
Physical Review B 102 (4), 041121, 2020
Mandaatit: US Department of Energy, US Department of Defense, National Natural Science …
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), 2018
Mandaatit: US National Science Foundation, US Department of Energy
Dissolving salt is not equivalent to applying a pressure on water
C Zhang, S Yue, AZ Panagiotopoulos, ML Klein, X Wu
Nature communications 13 (1), 822, 2022
Mandaatit: US National Science Foundation, US Department of Energy, US Department of …
Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by using deep neural network potentials
C Zhang, F Tang, M Chen, J Xu, L Zhang, DY Qiu, JP Perdew, ML Klein, ...
The Journal of Physical Chemistry B 125 (41), 11444-11456, 2021
Mandaatit: US National Science Foundation, US Department of Energy, US Department of …
Accessing the accuracy of density functional theory through structure and dynamics of the water–air interface
T Ohto, M Dodia, J Xu, S Imoto, F Tang, F Zysk, TD Kühne, Y Shigeta, ...
The journal of physical chemistry letters 10 (17), 4914-4919, 2019
Mandaatit: US National Science Foundation, US Department of Energy
A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory
A Bankura, B Santra, RA DiStasio Jr, CW Swartz, ML Klein, X Wu
Molecular Physics 113 (17-18), 2842-2854, 2015
Mandaatit: US Department of Energy
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
Mandaatit: US National Science Foundation, US Department of Energy
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance
HY Ko, J Jia, B Santra, X Wu, R Car, RA DiStasio Jr
Journal of chemical theory and computation 16 (6), 3757-3785, 2020
Mandaatit: US National Science Foundation, US Department of Energy
Stabilization of Highly Polar -like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices
H Wang, J Wen, DJ Miller, Q Zhou, M Chen, HN Lee, KM Rabe, X Wu
Physical Review X 6 (1), 011027, 2016
Mandaatit: US National Science Foundation, US Department of Energy
Structural and electronic origin of the magnetic structures in hexagonal LuFeO3
XW Hongwei Wang, Igor V. Solovyev, Wenbin Wang, Xiao Wang, Philip J. Ryan ...
Physical Review B 90 (1), 014436, 2014
Mandaatit: National Natural Science Foundation of China
Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional
J Xu, C Zhang, L Zhang, M Chen, B Santra, X Wu
Physical Review B 102 (21), 214113, 2020
Mandaatit: US National Science Foundation, US Department of Energy, US Department of …
Stabilization of hydroxide ions at the interface of a hydrophobic monolayer on water via reduced proton transfer
S Yang, M Chen, Y Su, J Xu, X Wu, C Tian
Physical Review Letters 125 (15), 156803, 2020
Mandaatit: US Department of Energy, National Natural Science Foundation of China
First-principles study of the infrared spectrum in liquid water from a systematically improved description of H-bond network
J Xu, M Chen, C Zhang, X Wu
Physical Review B 99 (20), 205123, 2019
Mandaatit: US National Science Foundation, US Department of Energy, US Department of …
Tuning the Néel temperature of hexagonal ferrites by structural distortion
K Sinha, H Wang, X Wang, L Zhou, Y Yin, W Wang, X Cheng, DJ Keavney, ...
Physical Review Letters 121 (23), 237203, 2018
Mandaatit: US National Science Foundation, US Department of Energy
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