Biswajit Santra
Title
Cited by
Cited by
Year
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
29352017
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
2802012
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
2542008
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
2482007
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
2232017
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
2182014
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
2182011
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
1832011
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
1792013
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
1252018
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
1252013
Local Structure Analysis in Ab Initio Liquid Water
B Santra, RA DiStasio Jr, F Martelli, R Car
Molecular Physics 113, 2829, 2015
952015
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
692009
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
402018
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
402015
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
392020
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
372019
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
372019
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
272019
Thermal Expansion in Dispersion-Bound Molecular Crystals
HY Ko, RA DiStasio Jr, B Santra, R Car
Physical Review Materials 2, 055603, 2018
202018
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