Publications of Alexandre Tkatchenko
All genres
Journal Article (101)
Journal Article
, A. Tkatchenko and : 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).
Journal Article
K. Hansen, , , , , M. Scheffler, , A. Tkatchenko and : Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation 9 (8), 3404–3419 (2013).
Journal Article
M. Rossi, A. Tkatchenko, and : 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).
Journal Article
W. Gao 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).
Journal Article
, , W. Liu, , , , , A. Tkatchenko, , K. Reuter and : Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111). Physical Review B 88 (3), 035421 (2013).
Journal Article
A. Reilly 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).
Journal Article
, , V. Atalla, S.V. Levchenko, A. Reilly, , and A. Tkatchenko: Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angewandte Chemie International Edition 52 (26), 6629–6632 (2013).
Journal Article
, , V. Atalla, S.V. Levchenko, A. Reilly, , and A. Tkatchenko: Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angewandte Chemie 125 (26), 6761–6764 (2013).
Journal Article
W. Liu, 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).
Journal Article
, N. Ferri, A. Tkatchenko, , , , , , and : 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).
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, , , , A. Tkatchenko and : Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. Journal of Chemical Theory and Computation 9 (4), 2090–2096 (2013).
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A. Reilly and A. Tkatchenko: Seamless and Accurate Modeling of Organic Molecular Materials. The Journal of Physical Chemistry Letters 4 (6), 1028–1033 (2013).
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, , A. Reilly, , G.-X. Zhang and A. Tkatchenko: Electrodynamic response and stability of molecular crystals. Physical Review B 87 (6), 060104 (2013).
Journal Article
A. Tkatchenko, A. Ambrosetti and : Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem. The Journal of Chemical Physics 138 (7), 074106 (2013).
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, V.G. Ruiz, , , A. Tkatchenko and : Understanding Structure and Bonding of Multilayered Metal–Organic Nanostructures. The Journal of Physical Chemistry C 117 (6), 3055–3061 (2013).
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W. Liu, , B. Santra, , 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).
Journal Article
A. Tkatchenko, and : 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).
Journal Article
, 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).
Journal Article
, A. Tkatchenko, and : Reply to Comment on "Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning". Physical Review Letters 109 (5), 059802 (2012).
Journal Article
A. Tkatchenko, , and M. Scheffler: Accurate and Efficient Method for Many-Body van der Waals Interactions. Physical Review Letters 108 (23), 236402 (2012).