Publications of Alexandre Tkatchenko
All genres
Journal Article (101)
Journal Article
and A. Tkatchenko: Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond. Accounts of Chemical Research 47 (11), 3208–3216 (2014).
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W. Liu, A. Tkatchenko and M. Scheffler: Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. Accounts of Chemical Research 47 (11), 3369–3377 (2014).
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, , W. Liu, A. Tkatchenko, and : van der Waals Interactions Determine Selectivity in Catalysis by Metallic Gold. Journal of the American Chemical Society 136 (38), 13333–13340 (2014).
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, , and A. Tkatchenko: High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons. The Journal of Physical Chemistry C 118 (34), 19964–19974 (2014).
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A. Reilly and A. Tkatchenko: Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal. Physical Review Letters 113 (5), 055701 (2014).
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, , , A. Tkatchenko and : Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters. The Journal of Physical Chemistry Letters 5 (12), 2395–2401 (2014).
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, V. Gobre and A. Tkatchenko: Many-body van der Waals interactions in molecules and condensed matter. Journal of Physics: Condensed Matter 26 (21), 213202 (2014).
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A. Ambrosetti, A. Reilly, and A. Tkatchenko: Long-range correlation energy calculated from coupled atomic response functions. The Journal of Chemical Physics 140 (18), 18A508 (2014).
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, W. Liu, A. Tkatchenko, , , , and : Publisher’s Note: Adsorption Geometry Determination of Single Molecules by Atomic Force Microscopy [Phys. Rev. Lett. 111, 106103 (2013)]. Physical Review Letters 112 (12), 129902 (2014).
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A. Ambrosetti, , and A. Tkatchenko: Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems. The Journal of Physical Chemistry Letters 5 (5), 849–855 (2014).
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, W. Liu, and A. Tkatchenko: Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces. The Journal of Chemical Physics 140 (8), 084704 (2014).
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, A. Tkatchenko, M. Scheffler and : Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications. Abstracts of Papers of the American Chemical Society 248, Phys 55 (2014).
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, , , A. Tkatchenko and : Interactive displacement reactions in the surface oxidation chemistry of metallic gold. Abstracts of Papers of the American Chemical Society 248, Coll 434 (2014).
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B. Santra, , A. Tkatchenko, , , , and M. Scheffler: Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures. Abstracts of Papers of the American Chemical Society 248, Comp 199 (2014).
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W. Liu, S. Filimonov, and A. Tkatchenko: Molecular switches from benzene derivatives adsorbed on metal surfaces. Nature Communications 4, 2569 (2013).
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B. Santra, , A. Tkatchenko, , , , and M. Scheffler: On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures. The Journal of Chemical Physics 139 (15), 154702 (2013).
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, W. Liu, A. Tkatchenko, , , , and : Adsorption geometry determination of single molecules by atomic force microscopy. Physical Review Letters 111 (10), 106103 (2013).
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, , V. Gobre, , K. Hansen, A. Tkatchenko, and : Machine Learning of Molecular Electronic Properties in Chemical Compound Space. New Journal of Physics 15 (9), 095003 (2013).
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, , A. Tkatchenko and : Understanding the Structure and Electronic Properties of Molecular Crystals under Pressure: Application of Dispersion Corrected DFT to Oligoacenes. The Journal of Physical Chemistry A 117 (34), 8323–8331 (2013).
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V. Gobre and A. Tkatchenko: Scaling Laws for van der Waals Interactions in Nanostructured Materials. Nature Communications 4, 2341 (2013).