Publications of Biswajit Santra

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)

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)

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)

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)

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)

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)

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)

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)

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)

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