Publications of Alexandre Tkatchenko

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

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).

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).

Gao, W. and A. Tkatchenko: 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., 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).

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).

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).

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).

Bürker, C., N. Ferri, A. Tkatchenko, A. Gerlach, J. Niederhausen, T. Hosokai, S. Duhm, J. Zegenhagen, N. Koch and F. Schreiber: 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., S.K. Min, J. Yun, W.Y. Kim, A. Tkatchenko and K.S. Kim: Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. Journal of Chemical Theory and Computation 9 (4), 2090–2096 (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).

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).

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).

Egger, D.A., V.G. Ruiz, W.A. Saidi, T. Bučko, A. Tkatchenko and E. Zojer: Understanding Structure and Bonding of Multilayered Metal–Organic Nanostructures. The Journal of Physical Chemistry C 117 (6), 3055–3061 (2013).

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).

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

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).

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

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