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
7803 2017 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
951 2016 Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory X Wu, D Vanderbilt, DR Hamann
Physical Review B—Condensed Matter and Materials Physics 72 (3), 035105, 2005
948 2005 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
402 2017 Electronic structure and bonding properties of cobalt oxide in the spinel structure J Chen, X Wu, A Selloni
Physical Review B—Condensed Matter and Materials Physics 83 (24), 245204, 2011
390 2011 Metric tensor formulation of strain in density-functional perturbation theory DR Hamann, X Wu, KM Rabe, D Vanderbilt
Physical Review B—Condensed Matter and Materials Physics 71 (3), 035117, 2005
354 2005 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
333 2015 The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water RA DiStasio, B Santra, Z Li, X Wu, R Car
The Journal of chemical physics 141 (8), 2014
302 2014 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
264 2017 Importance of second-order piezoelectric effects in zinc-blende semiconductors G Bester, X Wu, D Vanderbilt, A Zunger
Physical review letters 96 (18), 187602, 2006
264 2006 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
238 2018 Order- X Wu, A Selloni, R Car
Physical Review B—Condensed Matter and Materials Physics 79 (8), 085102, 2009
174 2009 Effects of linear and nonlinear piezoelectricity on the electronic properties of G Bester, A Zunger, X Wu, D Vanderbilt
Physical Review B—Condensed Matter and Materials Physics 74 (8), 081305, 2006
174 2006 X-ray absorption signatures of the molecular environment in water and ice W Chen, X Wu, R Car
Physical review letters 105 (1), 017802, 2010
133 2010 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
116 2020 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
84 2018 Interfacial enhancement of ferroelectricity in CaTi X Wu, KM Rabe, D Vanderbilt
Physical Review B—Condensed Matter and Materials Physics 83 (2), 020104, 2011
80 2011 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
78 2022 Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180 domain walls X Wu, D Vanderbilt
Physical Review B—Condensed Matter and Materials Physics 73 (2), 020103, 2006
70 2006 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
69 2021 
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University Email được xác minh tại princeton.edu
