Publications of Alexandre Tkatchenko

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

Ruiz, V.G., W. Liu, E. Zojer, 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).

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).

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

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

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).

Marom, N., A. Tkatchenko, M. Rossi, V. Gobre, O. Hod, M. Scheffler and 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).

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

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

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).

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

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

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

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

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).

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