| 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 | 6622 | 2017 |
| Ab initio theory and modeling of water M Chen, HY Ko, RC Remsing, MFC Andrade, B Santra, Z Sun, A Selloni, ... Proceedings of the National Academy of Sciences 114, 10846, 2017 | 374 | 2017 |
| Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding W Liu, J Carrasco, B Santra, A Michaelides, M Scheffler, A Tkatchenko Phys. Rev. B 86 (24), 245405, 2012 | 311 | 2012 |
| The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water RA DiStasio Jr, B Santra, Z Li, X Wu, R Car The Journal of Chemical Physics 141 (8), 084502, 2014 | 290 | 2014 |
| On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions B Santra, A Michaelides, M Fuchs, A Tkatchenko, C Filippi, M Scheffler The Journal of Chemical Physics 129 (19), 194111, 2008 | 274 | 2008 |
| On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit B Santra, A Michaelides, M Scheffler The Journal of Chemical Physics 127 (18), 184104, 2007 | 266 | 2007 |
| Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures B Santra, J Klimeš, D Alfè, A Tkatchenko, B Slater, A Michaelides, R Car, ... Physical Review Letter 107 (18), 185701, 2011 | 244 | 2011 |
| 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, 413-419, 2018 | 209 | 2018 |
| Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response W Liu, VG Ruiz, GX Zhang, B Santra, X Ren, M Scheffler, A Tkatchenko New Journal of Physics 15 (5), 053046, 2013 | 201 | 2013 |
| To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals J Carrasco, B Santra, J Klimeš, A Michaelides Physical Review Letters 106 (2), 26101, 2011 | 198 | 2011 |
| On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures B Santra, J Klimeš, A Tkatchenko, D Alfè, B Slater, A Michaelides, R Car, ... The Journal of Chemical Physics 139 (15), 154702, 2013 | 155 | 2013 |
| Local Structure Analysis in Ab Initio Liquid Water B Santra, RA DiStasio Jr, F Martelli, R Car Molecular Physics 113, 2829, 2015 | 118 | 2015 |
| Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations B Santra, A Michaelides, M Scheffler The Journal of Chemical Physics 131 (12), 124509, 2009 | 79 | 2009 |
| Self-interaction error overbinds water clusters but cancels in structural energy differences K Sharkas, K Wagle, B Santra, S Akter, RR Zope, T Baruah, KA Jackson, ... Proceedings of the National Academy of Sciences 117 (21), 11283-11288, 2020 | 78 | 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, 164505, 2018 | 78 | 2018 |
| A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction RR Zope, Y Yamamoto, C Diaz, T Baruah, JE Peralta, KA Jackson, ... The Journal of Chemical Physics 151, 214108, 2019 | 76 | 2019 |
| Stretched or noded orbital densities and self-interaction correction in density functional theory C Shahi, P Bhattarai, K Wagle, B Santra, S Schwalbe, T Hahn, J Kortus, ... The Journal of Chemical Physics 150, 174102, 2019 | 66 | 2019 |
| 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, 2842, 2015 | 60 | 2015 |
| Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? B Santra, JP Perdew The Journal of Chemical Physics 150, 174106, 2019 | 46 | 2019 |
| Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance HY Ko, J Jia, B Santra, X Wu, R Car, RA DiStasio Jr J. Chem. Theory Comput. 16 (6), 3757–3785, 2020 | 43 | 2020 |
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University Verified email at princeton.edu
