| Year |
Citation |
Score |
| 2020 |
Ko HY, Jia J, Santra B, Wu X, Car R, DiStasio RA. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics I: Theory, Algorithm, and Performance. Journal of Chemical Theory and Computation. PMID 32045232 DOI: 10.1021/acs.jctc.9b01167 |
1 |
|
| 2020 |
DelloStritto M, Xu J, Wu X, Klein ML. Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations. Physical Chemistry Chemical Physics : Pccp. PMID 32016194 DOI: 10.1039/c9cp06821j |
0.48 |
|
| 2018 |
Sun Z, Zheng L, Chen M, Klein ML, Paesani F, Wu X. Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water. Physical Review Letters. 121: 137401. PMID 30312094 DOI: 10.1103/PhysRevLett.121.137401 |
0.48 |
|
| 2018 |
Zheng L, Chen M, Sun Z, Ko HY, Santra B, Dhuvad P, Wu X. Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble. The Journal of Chemical Physics. 148: 164505. PMID 29716217 DOI: 10.1063/1.5023611 |
0.96 |
|
| 2018 |
Chen M, Zheng L, Santra B, Ko HY, DiStasio RA, Klein ML, Car R, Wu X. Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer. Nature Chemistry. PMID 29531374 DOI: 10.1038/s41557-018-0010-2 |
1 |
|
| 2017 |
Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R, Klein ML, Perdew JP, Wu X. Ab initio theory and modeling of water. Proceedings of the National Academy of Sciences of the United States of America. PMID 28973868 DOI: 10.1073/pnas.1712499114 |
1 |
|
| 2017 |
Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio R, ... ... Wu X, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28952966 DOI: 10.1088/1361-648X/aa8f79 |
1 |
|
| 2016 |
Sun J, Remsing RC, Zhang Y, Sun Z, Ruzsinszky A, Peng H, Yang Z, Paul A, Waghmare U, Wu X, Klein ML, Perdew JP. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional. Nature Chemistry. 8: 831-6. PMID 27554409 DOI: 10.1038/nchem.2535 |
1 |
|
| 2016 |
Wang H, Wen J, Miller DJ, Zhou Q, Chen M, Lee HN, Rabe KM, Wu X. Publisher's Note: Stabilization of Highly Polar BiFeO3-Like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices [Phys. Rev. X 6, 011027 (2016)] Physical Review X. 6. DOI: 10.1103/PhysRevX.6.029901 |
0.48 |
|
| 2016 |
Wang H, Wen J, Miller DJ, Zhou Q, Chen M, Lee HN, Rabe KM, Wu X. Stabilization of highly polar BiFeO3-like structure: A new interface design route for enhanced ferroelectricity in artificial perovskite superlattices Physical Review X. 6. DOI: 10.1103/PhysRevX.6.011027 |
1 |
|
| 2015 |
Bankura A, Santra B, DiStasio RA, Swartz CW, Klein ML, Wu X. A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory Molecular Physics. DOI: 10.1080/00268976.2015.1059959 |
1 |
|
| 2014 |
DiStasio RA, Santra B, Li Z, Wu X, Car R. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water. The Journal of Chemical Physics. 141: 084502. PMID 25173016 DOI: 10.1063/1.4893377 |
1 |
|
| 2013 |
Swartz CW, Wu X. Ab initio studies of ionization potentials of hydrated hydroxide and hydronium. Physical Review Letters. 111: 087801. PMID 24010478 DOI: 10.1103/PhysRevLett.111.087801 |
1 |
|
| 2012 |
Kong L, Wu X, Car R. Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/PhysRevB.86.134203 |
1 |
|
| 2012 |
Swartz CW, Wu X. Modeling functional piezoelectricity in perovskite superlattices with competing instabilities Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/PhysRevB.85.054102 |
1 |
|
| 2011 |
Chen J, Wu X, Selloni A. Electronic structure and bonding properties of cobalt oxide in the spinel structure Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.245204 |
1 |
|
| 2010 |
Chen W, Wu X, Car R. X-ray absorption signatures of the molecular environment in water and ice. Physical Review Letters. 105: 017802. PMID 20867480 DOI: 10.1103/PhysRevLett.105.017802 |
1 |
|
| 2009 |
Wu X, Selloni A, Car R. Order- N implementation of exact exchange in extended insulating systems Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.085102 |
1 |
|
| 2008 |
Wu X, Stengel M, Rabe KM, Vanderbilt D. Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences. Physical Review Letters. 101: 087601. PMID 18764661 DOI: 10.1103/PhysRevLett.101.087601 |
1 |
|
| 2006 |
Wu X, Diéguez O, Rabe KM, Vanderbilt D. Wannier-based definition of layer polarizations in perovskite superlattices. Physical Review Letters. 97: 107602. PMID 17025854 DOI: 10.1103/PhysRevLett.97.107602 |
1 |
|
| 2006 |
Bester G, Wu X, Vanderbilt D, Zunger A. Importance of second-order piezoelectric effects in zinc-blende semiconductors. Physical Review Letters. 96: 187602. PMID 16712396 DOI: 10.1103/PhysRevLett.96.187602 |
1 |
|
| 2006 |
Wu X, Vanderbilt D. Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180° domain walls Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.020103 |
1 |
|
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