Publications of Alexandre Tkatchenko
All genres
Journal Article (101)
2012
Journal Article
Ruiz, V.G., W. Liu, , M. Scheffler and A. Tkatchenko: Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems. Physical Review Letters 108 (14), 146103 (2012).
Journal Article
A. Tkatchenko, and : Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Physical Review Letters 108 (5), 058301 (2012).
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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).
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Journal Article
A. Tkatchenko: Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics. Crystengcomm (14), 4656–4663 (2012).
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Journal Article
Tkatchenko, A., 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
Tkatchenko, A., , and M. Scheffler: Accurate and Efficient Method for Many-Body van der Waals Interactions. Physical Review Letters 108 (23), 236402 (2012).
2011
Journal Article
X. Ren, A. Tkatchenko and : Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory. Physical Review B 84 (24), 245115 (2011).
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Journal Article
A. Tkatchenko, , and : Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations. Crystal Growth & Design 11 (8), 3332–3341 (2011).
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Journal Article
A. Tkatchenko, M. Rossi, V. Gobre, , M. Scheffler and : Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation 7 (12), 3944–3951 (2011).
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Journal Article
Ren, X., A. Tkatchenko, P. Rinke and M. Scheffler: Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations. Physical review letters 106, 153003 (2011).
Journal Article
Santra, B., , , A. Tkatchenko, , , and M. Scheffler: Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures. Physical Review Letters 107 (18), 185701 (2011).
Journal Article
Tkatchenko, A., M. Rossi, V. Blum, and M. Scheffler: Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions. Physical Review Letters 106, 118102 (2011).
Journal Article
Zhang, G.-X., A. Tkatchenko, J. Paier, H. Appel and M. Scheffler: Van der Waals Interactions in Ionic and Semiconductor Solids. Physical Review Letters 107 (24), 245501 (2011).
2010
Journal Article
A. Tkatchenko, , and : Stacking and registry effects in layered materials: The case of hexagonal boron nitride. Physical Review Letters 105 (4), 046801 (2010).
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Journal Article
A. Tkatchenko, M. Scheffler and : Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers. Journal of Chemical Theory and Computation 6 (1), 81–90 (2010).
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Journal Article
Tkatchenko, A., , , , and M. Scheffler: Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces. MRS Bulletin 35 (6), 435–442 (2010).
Journal Article
A. Tkatchenko: Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids. The Journal of Chemical Physics 132 (23), 234109–1-234109–11 (2010).
and 2009
Journal Article
Tkatchenko, A., , and M. Scheffler: Dispersion-corrected Møller-Plesset second-order perturbation theory. Journal of Chemical Physics 131 (9), 094106–1-094106–7 (2009).
Journal Article
Tkatchenko, A. and M. Scheffler: Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters 102 (7), 073005 (2009).
2008
Journal Article
Santra, B., A. Michaelides, M. Fuchs, A. Tkatchenko, and M. Scheffler: On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions. Journal of Chemical Physics 129 (19), 194111–1-194111–14 (2008).