Publications of Alexandre Tkatchenko

Kronik, L.; Tkatchenko, A.: Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond. Accounts of Chemical Research 47 (11), pp. 3208 - 3216 (2014)

Liu, W.; Tkatchenko, A.; Scheffler, M.: Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. Accounts of Chemical Research 47 (11), pp. 3369 - 3377 (2014)

Rodriguez-Reyes, J. C. F.; Siler, C. G.F.; Liu, W.; Tkatchenko, A.; Friend, C. M.; Madix, R. J.: van der Waals Interactions Determine Selectivity in Catalysis by Metallic Gold. Journal of the American Chemical Society 136 (38), pp. 13333 - 13340 (2014)

Schatschneider, B.; Monaco, S.; Liang, J.-J.; Tkatchenko, A.: 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), pp. 19964 - 19974 (2014)

Reilly, A.; Tkatchenko, A.: Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal. Physical Review Letters 113 (5), 055701 (2014)

Marom, N.; Körzdörfer, T.; Ren, X.; Tkatchenko, A.; Chelikowsky, J. R.: Size Effects in the Interface Level Alignment of Dye-Sensitized TiO₂ Clusters. The Journal of Physical Chemistry Letters 5 (12), pp. 2395 - 2401 (2014)

DiStasio, R. A.; Gobre, V.; Tkatchenko, A.: Many-body van der Waals interactions in molecules and condensed matter. Journal of Physics: Condensed Matter 26 (21), 213202 (2014)

Ambrosetti, A.; Reilly, A.; DiStasio, R. A.; Tkatchenko, A.: Long-range correlation energy calculated from coupled atomic response functions. The Journal of Chemical Physics 140 (18), 18A508 (2014)

Schuler, B.; Liu, W.; Tkatchenko, A.; Moll, N.; Meyer, G.; Mistry, A.; Fox, D.; Gross, L.: 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)

Ambrosetti, A.; Dario, A.; DiStasio, R. A.; Tkatchenko, A.: Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems. The Journal of Physical Chemistry Letters 5 (5), pp. 849 - 855 (2014)

Carrasco, J.; Liu, W.; Michaelides, A.; Tkatchenko, A.: 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)

DiStasio, R. A.; Tkatchenko, A.; Scheffler, M.; Car, R.: 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)

Madix, R.; Rodriguez-Reyes, J. C.; Siler, C.; Tkatchenko, A.; Friend, C.: Interactive displacement reactions in the surface oxidation chemistry of metallic gold. Abstracts of Papers of the American Chemical Society 248, Coll 434 (2014)

Santra, B.; Klimeš, J.; Tkatchenko, A.; Alfè, D.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M.: 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)

Liu, W.; Filimonov, S.; Carrasco, J.; Tkatchenko, A.: Molecular switches from benzene derivatives adsorbed on metal surfaces. Nature Communications 4, 2569 (2013)

Santra, B.; Klimeš, J.; Tkatchenko, A.; Alfé, D.; Slater, B.; Michaelides, A.; Car, R.; Scheffler, M.: 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)

Schuler, B.; Liu, W.; Tkatchenko, A.; Moll, N.; Meyer, G.; Mistry, A.; Fox, D.; Gross, L.: Adsorption geometry determination of single molecules by atomic force microscopy. Physical Review Letters 111 (10), 106103 (2013)

Montavon, G.; Rupp, M.; Gobre, V.; Vazquez-Mayagoitia, A.; Hansen, K.; Tkatchenko, A.; Müller, K.-R.; von Lilienfeld, O. A.: Machine Learning of Molecular Electronic Properties in Chemical Compound Space. New Journal of Physics 15 (9), 095003 (2013)

Schatschneider, B.; Monaco, S.; Tkatchenko, A.; Liang, J.-J.: 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), pp. 8323 - 8331 (2013)

Gobre, V.; Tkatchenko, A.: Scaling Laws for van der Waals Interactions in Nanostructured Materials. Nature Communications 4, 2341 (2013)