Publications of Alexandre Tkatchenko

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

Liu, W., S. Filimonov, J. Carrasco and A. Tkatchenko: Molecular switches from benzene derivatives adsorbed on metal surfaces. Nature Communications 4, 2569 (2013).

Liu, W., 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).

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

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

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

Montavon, G., M. Rupp, V. Gobre, A. Vazquez-Mayagoitia, K. Hansen, A. Tkatchenko, K.-R. Müller and O.A. von Lilienfeld: Machine Learning of Molecular Electronic Properties in Chemical Compound Space. New Journal of Physics 15 (9), 095003 (2013).

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

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

Santra, B., 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).

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

Schatschneider, B., S. Monaco, A. Tkatchenko and J.-J. Liang: 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), 8323–8331 (2013).

Schuler, B., W. Liu, A. Tkatchenko, N. Moll, G. Meyer, A. Mistry, D. Fox and L. Gross: Adsorption geometry determination of single molecules by atomic force microscopy. Physical Review Letters 111 (10), 106103 (2013).

Tkatchenko, A., A. Ambrosetti and R.A. DiStasio: 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., O.A. von Lilienfeld and A. Tkatchenko: 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), 14791–14795 (2012).

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

Liu, W., 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).

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

Ren, X., P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A.G. Sanfilippo, K. Reuter and M. Scheffler: 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).