Publications of Alexandre Tkatchenko

Agrawal, P.; Tkatchenko, A.; Kronik, L.: Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional. Journal of Chemical Theory and Computation 9 (8), pp. 3473 - 3478 (2013)

Hansen, K.; Montavon, G.; Biegler, F.; Fazli, S.; Rupp, M.; Scheffler, M.; von Lilienfeld, O. A.; Tkatchenko, A.; Müller, K.-R.: Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation 9 (8), pp. 3404 - 3419 (2013)

Rossi, M.; Tkatchenko, A.; Rempe, S. B.; Varma, S.: The role of methyl-induced polarization in ion binding. Proceedings of the National Academy of Sciences of the United States of America 110 (32), pp. 12978 - 12983 (2013)

Gao, W.; Tkatchenko, A.: Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors. Physical Review Letters 111 (4), 045501 (2013)

Mercurio, G.; Maurer, R. J.; Liu, W.; Hagen, S.; Leyssner, F.; Tegeder, P.; Meyer, J.; Tkatchenko, A.; Soubatch, S.; Reuter, K. et al.; Tautz, F. S.: Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111). Physical Review B 88 (3), 035421 (2013)

Reilly, A.; Tkatchenko, A.: Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals. The Journal of Chemical Physics 139 (2), 024705 (2013)

Marom, N.; DiStasio, R. A.; Atalla, V.; Levchenko, S. V.; Reilly, A.; Chelikowsky, J. R.; Leiserowitz, L.; Tkatchenko, A.: Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angewandte Chemie International Edition 52 (26), pp. 6629 - 6632 (2013)

Marom, N.; DiStasio, R. A.; Atalla, V.; Levchenko, S. V.; Reilly, A.; Chelikowsky, J. R.; Leiserowitz, L.; Tkatchenko, A.: Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angewandte Chemie 125 (26), pp. 6761 - 6764 (2013)

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)

Bürker, C.; Ferri, N.; Tkatchenko, A.; Gerlach, A.; Niederhausen, J.; Hosokai, T.; Duhm, S.; Zegenhagen, J.; Koch, N.; Schreiber, F.: Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111). Physical Review B 87 (16), 165443 (2013)

Cho, Y.; Min, S. K.; Yun, J.; Kim, W. Y.; Tkatchenko, A.; Kim, K. S.: Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. Journal of Chemical Theory and Computation 9 (4), pp. 2090 - 2096 (2013)

Reilly, A.; Tkatchenko, A.: Seamless and Accurate Modeling of Organic Molecular Materials. The Journal of Physical Chemistry Letters 4 (6), pp. 1028 - 1033 (2013)

Schatschneider, B.; Liang, J.-J.; Reilly, A.; Marom, N.; Zhang, G.-X.; Tkatchenko, A.: Electrodynamic response and stability of molecular crystals. Physical Review B 87 (6), 060104 (2013)

Tkatchenko, A.; Ambrosetti, A.; DiStasio, R. A.: Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem. The Journal of Chemical Physics 138 (7), 074106 (2013)

Egger, D. A.; Ruiz, V. G.; Saidi, W. A.; Bučko, T.; Tkatchenko, A.; Zojer, E.: Understanding Structure and Bonding of Multilayered Metal–Organic Nanostructures. The Journal of Physical Chemistry C 117 (6), pp. 3055 - 3061 (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)

Tkatchenko, A.; Alfè, D.; Kim, K. S.: First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects. Journal of Chemical Theory and Computation 8 (11), pp. 4317 - 4322 (2012)

DiStasio, R. A.; von Lilienfeld, O. A.; Tkatchenko, A.: Collective many-body van der Waals interactions in molecular systems. Proceedings of the National Academy of Sciences of the United States of America 109 (37), pp. 14791 - 14795 (2012)

Rupp, M.; Tkatchenko, A.; Müller, K.-R.; von Lilienfeld, O. A.: Reply to Comment on "Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning". Physical Review Letters 109 (5), 059802 (2012)

Tkatchenko, A.; DiStasio, R. A.; Car, R.; Scheffler, M.: Accurate and Efficient Method for Many-Body van der Waals Interactions. Physical Review Letters 108 (23), 236402 (2012)