Publikationen von Alexandre Tkatchenko

Ruiz, V.G., W. Liu, E. Zojer, M. Scheffler und 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).

Rupp, M., A. Tkatchenko, K.-R. Müller und O.A. von Lilienfeld: Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Physical Review Letters 108 (5), 058301 (2012).

Rupp, M., A. Tkatchenko, K.-R. Müller und 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).

Schatschneider, B., J.-J. Liang, S. Jezowski und A. Tkatchenko: Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics. Crystengcomm (14), 4656–4663 (2012).

Tkatchenko, A., D. Alfè und 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).

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

Marom, N., J.E. Moussa, X. Ren, A. Tkatchenko und J.R. Chelikowsky: Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory. Physical Review B 84 (24), 245115 (2011).

Marom, N., A. Tkatchenko, S. Kapishnikov, L. Kronik und L. Leiserowitz: Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations. Crystal Growth & Design 11 (8), 3332–3341 (2011).

Marom, N., A. Tkatchenko, M. Rossi, V. Gobre, O. Hod, M. Scheffler und L. Kronik: 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).

Ren, X., A. Tkatchenko, P. Rinke und M. Scheffler: Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations. Physical review letters 106, 153003 (2011).

Santra, B., J. Klimes, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car und M. Scheffler: Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures. Physical Review Letters 107 (18), 185701 (2011).

Tkatchenko, A., M. Rossi, V. Blum, J. Ireta und M. Scheffler: Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions. Physical Review Letters 106, 118102 (2011).

Zhang, G.-X., A. Tkatchenko, J. Paier, H. Appel und M. Scheffler: Van der Waals Interactions in Ionic and Semiconductor Solids. Physical Review Letters 107 (24), 245501 (2011).

Marom, N., J. Bernstein, J. Garel, A. Tkatchenko, E. Joselevich, L. Kronik und O. Hod: Stacking and registry effects in layered materials: The case of hexagonal boron nitride. Physical Review Letters 105 (4), 046801 (2010).

Marom, N., A. Tkatchenko, M. Scheffler und L. Kronik: 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).

Tkatchenko, A., L. Romaner, O.T. Hofmann, E. Zojer, C. Ambrosch-Draxl und M. Scheffler: Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces. MRS Bulletin 35 (6), 435–442 (2010).

von Lilienfeld, O.A. und 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).

Tkatchenko, A., R.A. DiStasio, M. Head-Gordon und M. Scheffler: Dispersion-corrected Møller-Plesset second-order perturbation theory. Journal of Chemical Physics 131 (9), 094106–1-094106–7 (2009).

Tkatchenko, A. und 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).

Santra, B., A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi und 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).