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Biswajit Santra
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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
63152017
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
3672017
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
3062012
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
2852014
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
2722008
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
2632007
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
2422011
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
2002018
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
2002013
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
1982011
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
1512013
Local Structure Analysis in Ab Initio Liquid Water
B Santra, RA DiStasio Jr, F Martelli, R Car
Molecular Physics 113, 2829, 2015
1212015
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
782009
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
762018
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
742020
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
732019
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
652019
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
582015
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
452019
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
362020
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