Publications of Alexandre Tkatchenko
All genres
Journal Article (101)
2012
Journal Article
, , 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).
Journal Article
X. Ren, 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).
Journal Article
V.G. Ruiz, 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
W. Liu, 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).
Journal Article
, A. Tkatchenko, and : Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Physical Review Letters 108 (5), 058301 (2012).
Journal Article
, A. Tkatchenko, and M. Scheffler: Benzene adsorbed on Si(001): The role of electron correlation and finite temperature. Physical Review B 85 (4), 041403 (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).
Journal Article
G.-X. Zhang, 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).
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).
Journal Article
B. Santra, , , 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
, A. Tkatchenko, , and : Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations. Crystal Growth & Design 11 (8), 3332–3341 (2011).
Journal Article
X. Ren, 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
A. Tkatchenko, 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).
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).
Journal Article
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).
Journal Article
A. Tkatchenko, , , , 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, 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).
2009
Journal Article
A. Tkatchenko, , and M. Scheffler: Dispersion-corrected Møller-Plesset second-order perturbation theory. Journal of Chemical Physics 131 (9), 094106–1-094106–7 (2009).
Journal Article
A. Tkatchenko 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
B. Santra, 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).