Publications of Biswajit Santra

Journal Article (9)

Journal Article
Santra, B.; Klimeš, J.; Tkatchenko, A.; Alfè, D.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M.: 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)
Journal Article
Santra, B.; Klimeš, J.; Tkatchenko, A.; Alfé, D.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M.: 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
Liu, W.; Ruiz, V. G.; Zhang, G.-X.; Santra, B.; Ren, X.; Scheffler, M.; Tkatchenko, A.: 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)
Journal Article
Liu, W.; Carrasco, J.; Santra, B.; Michaelides, A.; Scheffler, M.; Tkatchenko, A.: Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding. Physical Review B 86 (24), 245405 (2012)
Journal Article
Santra, B.; Klimes, J.; Alfè, D.; Tkatchenko, A.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M.: Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures. Physical Review Letters 107 (18), 185701 (2011)
Journal Article
Carrasco, J.; Santra, B.; Klimes, J.; Michaelides, A.: To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metal. Physical Review Letters 106, 026101 (2011)
Journal Article
Santra, B.; Michaelides, A.; Scheffler, M.: 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), pp. 124509-1 - 124509-9 (2009)
Journal Article
Santra, B.; Michaelides, A.; Fuchs, M.; Tkatchenko, A.; Filippi, C.; Scheffler, M.: 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), pp. 194111-1 - 194111-14 (2008)
Journal Article
Santra, B.; Michaelides, A.; Scheffler, M.: 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)

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