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
7701 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
948 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
945 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
401 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
387 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
330 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
301 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
265 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
263 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
234 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
173 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
115 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
75 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 Crystal field splitting and optical bandgap of hexagonal LuFeO3 films W Wang, H Wang, X Xu, L Zhu, L He, E Wills, X Cheng, DJ Keavney, ...
Applied Physics Letters 101 (24), 2012
68 2012 
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University Email verificata su princeton.edu