Publications of Biswajit Santra

Journal Article (9)

2014
Journal Article
B. Santra, J. Klimeš, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car and M. Scheffler: Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures. Abstracts of Papers of the American Chemical Society 248, Comp 199 (2014).
2013
Journal Article
B. Santra, J. Klimeš, A. Tkatchenko, D. Alfé, B. Slater, A. Michaelides, R. Car and M. Scheffler: On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures. The Journal of Chemical Physics 139 (15), 154702 (2013).
Journal Article
W. Liu, V.G. Ruiz, G.-X. Zhang, B. Santra, X. Ren, M. Scheffler and A. Tkatchenko: Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response. New Journal of Physics 15 (5), 053046 (2013).
2012
Journal Article
W. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler and A. Tkatchenko: Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding. Physical Review B 86 (24), 245405 (2012).
2011
Journal Article
B. Santra, J. Klimes, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car and M. Scheffler: Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures. Physical Review Letters 107 (18), 185701 (2011).
Journal Article
J. Carrasco, B. Santra, J. Klimes and A. Michaelides: To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metal. Physical Review Letters 106, 026101 (2011).
2009
Journal Article
B. Santra, A. Michaelides and M. Scheffler: Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations. The Journal of Chemical Physics 131 (12), 124509–1-124509–9 (2009).
2008
Journal Article
B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi and M. Scheffler: 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. Journal of Chemical Physics 129 (19), 194111–1-194111–14 (2008).
2007
Journal Article
B. Santra, A. Michaelides and M. Scheffler: On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit. The Journal of Chemical Physics 127 (18), 184104 (2007).

Thesis - PhD (1)

2010
Thesis - PhD
B. Santra: Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water. Technische Universität Berlin Berlin
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