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Biswajit Santra
Biswajit Santra
Senior Scientist II, Schrödinger, Inc.
Bestätigte E-Mail-Adresse bei schrodinger.com - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
82262017
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
4222017
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
3462012
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
3082014
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
2832008
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
2692007
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
2512018
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
2482011
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
2092013
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
2042011
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
1592013
Local Structure Analysis in Ab Initio Liquid Water
B Santra, RA DiStasio Jr, F Martelli, R Car
Molecular Physics 113, 2829, 2015
1252015
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
902018
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
862019
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
832009
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
812020
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
692019
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
632015
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
582020
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
512019
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