| 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 | 7747 | 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 | 950 | 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 | 946 | 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 | 332 | 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 | 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 | 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 | 235 | 2018 |
| Order- implementation of exact exchange in extended insulating systems 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 quantum dots 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 | 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/BaTi superlattices 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 Verified email at princeton.edu
