Publications of Alexandre Tkatchenko

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)

Liu, W.; Filimonov, S.; Carrasco, J.; Tkatchenko, A.: Molecular switches from benzene derivatives adsorbed on metal surfaces. Nature Communications 4, 2569 (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)

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)

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)

Montavon, G.; Rupp, M.; Gobre, V.; Vazquez-Mayagoitia, A.; Hansen, K.; Tkatchenko, A.; Müller, K.-R.; von Lilienfeld, O. A.: Machine Learning of Molecular Electronic Properties in Chemical Compound Space. New Journal of Physics 15 (9), 095003 (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)

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)

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)

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)

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)

Schatschneider, B.; Monaco, S.; Tkatchenko, A.; Liang, J.-J.: Understanding the Structure and Electronic Properties of Molecular Crystals under Pressure: Application of Dispersion Corrected DFT to Oligoacenes. The Journal of Physical Chemistry A 117 (34), pp. 8323 - 8331 (2013)

Schuler, B.; Liu, W.; Tkatchenko, A.; Moll, N.; Meyer, G.; Mistry, A.; Fox, D.; Gross, L.: Adsorption geometry determination of single molecules by atomic force microscopy. Physical Review Letters 111 (10), 106103 (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)

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)

Kim, H.-J.; Tkatchenko, A.; Cho, J.-H.; Scheffler, M.: Benzene adsorbed on Si(001): The role of electron correlation and finite temperature. Physical Review B 85 (4), 041403 (2012)

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)

Liu, W.; Savara, A. A.; Ren, X.; Ludwig, W.; Dostert, K.-H.; Schauermann, S.; Tkatchenko, A.; Freund, H.-J.; Scheffler, M.: Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111). The Journal of Physical Chemistry Letters 3 (5), pp. 582 - 586 (2012)

Ren, X.; Rinke, P.; Blum, V.; Wieferink, J.; Tkatchenko, A.; Sanfilippo, A. G.; Reuter, K.; Scheffler, M.: Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions. New Journal of Physics 14 (5), 053020 (2012)