Publications of Alexandre Tkatchenko

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

Ren, X.; Rinke, P.; Blum, V.; Wieferink, J.; Tkatchenko, A.; Sanfilippo, A. G.; Reuter, K.; Scheffler, M.: 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.; Liu, W.; Zojer, E.; Scheffler, M.; Tkatchenko, A.: 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.; Savara, A. A.; Ren, X.; Ludwig, W.; Dostert, K.-H.; Schauermann, S.; Tkatchenko, A.; Freund, H.-J.; Scheffler, M.: Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111). The Journal of Physical Chemistry Letters 3 (5), pp. 582 - 586 (2012)

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

Kim, H.-J.; Tkatchenko, A.; Cho, J.-H.; Scheffler, M.: Benzene adsorbed on Si(001): The role of electron correlation and finite temperature. Physical Review B 85 (4), 041403 (2012)

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

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

Marom, N.; Tkatchenko, A.; Rossi, M.; Gobre, V.; Hod, O.; Scheffler, M.; Kronik, L.: Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation 7 (12), pp. 3944 - 3951 (2011)

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

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

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

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

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

von Lilienfeld, O. A.; Tkatchenko, A.: Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids. The Journal of Chemical Physics 132 (23), pp. 234109-1 - 234109-11 (2010)

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

Marom, N.; Tkatchenko, A.; Scheffler, M.; Kronik, L.: 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), pp. 81 - 90 (2010)

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

Tkatchenko, A.; Scheffler, M.: 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.; Michaelides, A.; Fuchs, M.; Tkatchenko, A.; Filippi, C.; Scheffler, M.: 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), pp. 194111-1 - 194111-14 (2008)