Publications of Alexandre Tkatchenko

Journal Article (101)

21.
Journal Article
Dostert, K.-H.; O'Brien, C.; Liu, W.; Riedel, W.; Savara, A. A.; Tkatchenko, A.; Schauermann, S.; Freund, H.-J.: Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies. Surface Science 650, pp. 149 - 160 (2016)
22.
Journal Article
Reilly, A. M.; Cooper, R. I.; Adjiman, C. S.; Bhattacharya, S.; Boese, A. D.; Brandenburg, J. G.; Bygrave, P. J.; Bylsma, R.; Campbell, J. E.; Car, R. et al.: Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B 72 (4), pp. 439 - 459 (2016)
23.
Journal Article
Flores-Huerta, A. G.; Tkatchenko, A.; Galván, M.: Nature of Hydrogen Bonds and S···S Interactions in the L-Cystine Crystal. The Journal of Physical Chemistry A 120 (24), pp. 4223 - 4230 (2016)
24.
Journal Article
Maurer, R. J.; Ruiz Lopez, V. G.; Cisnéros, J. C.; Liu, W.; Ferri, N.; Reuter, K.; Tkatchenko, A.: Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. Progress in Surface Science 91 (2), pp. 72 - 100 (2016)
25.
Journal Article
Maurer, R. J.; Liu, W.; Poltavskyi, I.; Stecher, T.; Oberhofer, H.; Reuter, K.; Reuter, K.; Tkatchenko, A.: Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters 116 (14), 146101 (2016)
26.
Journal Article
Lejaeghere, K.; Bihlmayer, G.; Björkman, T.; Blaha, P.; Blügel, S.; Blum, V.; Caliste, D.; Castelli, I. E.; Clark, S. J.; Corso, A. D. et al.: Reproducibility in density functional theory calculations of solids. Science 351 (6280), pp. 1415 - 1423 (2016)
27.
Journal Article
Liu, W.; Schuler, B.; Xu, Y.; Moll, N.; Meyer, G.; Gross, L.; Tkatchenko, A.: Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface. The Journal of Physical Chemistry Letters 7 (6), pp. 1022 - 1027 (2016)
28.
Journal Article
Ambrosetti, A.; Ferri, N.; DiStasio, R. A.; Tkatchenko, A.: Wavelike Charge Density Fluctuations and van der Waals Interactions at the Nanoscale. Science 351 (6278), pp. 1171 - 1176 (2016)
29.
Journal Article
Poltavskyi, I.; Tkatchenko, A.: Modeling quantum nuclei with perturbed path integral molecular dynamics. Chemical Science 7 (2), pp. 1368 - 1372 (2016)
30.
Journal Article
Ruiz Lopez, V. G.; Liu, W.; Tkatchenko, A.: Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces. Physical Review B 93 (3), 035118 (2016)
31.
Journal Article
Maurer, R. J.; Ruiz Lopez, V. G.; Tkatchenko, A.: Many-body dispersion effects in the binding of adsorbates on metal surfaces. The Journal of Chemical Physics 143 (10), 102808 (2015)
32.
Journal Article
Cisnéros, J. C.; Liu, W.; Tkatchenko, A.: Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces. Physical Review Letters 115 (8), 086101 (2015)
33.
Journal Article
Liu, W.; Maaß, F.; Willenbockel, M.; Bronner, C.; Schulze, M.; Soubatch, S.; Tautz, F. S.; Tegeder, P.; Tkatchenko, A.: Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals. Physical Review Letters 115 (3), 036104 (2015)
34.
Journal Article
Hansen, K.; Biegler, F.; Ramakrishnan, R.; Pronobis, W.; Lilienfeld, O. A. v.; Müller, K.-R.; Tkatchenko, A.: Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. The Journal of Physical Chemistry Letters 6 (11), pp. 2326 - 2331 (2015)
35.
Journal Article
Reilly, A.; Tkatchenko, A.: van der Waals dispersion interactions in molecular materials: beyond pairwise additivity. Chemical Science (6), pp. 3289 - 3301 (2015)
36.
Journal Article
Ferri, N.; DiStasio, R. A.; Ambrosetti, A.; Car, R.; Tkatchenko, A.: Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional. Physical Review Letters 114 (17), 176802 (2015)
37.
Journal Article
Tkatchenko, A.: Current Understanding of Van der Waals Effects in Realistic Materials. Advanced Functional Materials 25 (13), pp. 2054 - 2061 (2015)
38.
Journal Article
Gao, W.; Tkatchenko, A.: Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints. Physical Review Letters 114 (09), 096101 (2015)
39.
Journal Article
Dostert, K.-H.; O'Brien, C.; Riedel , W.; Savara, A. A.; Liu, W.; Oehzelt, M.; Tkatchenko, A.; Schauermann, S.: Interaction of Isophorone with Pd(111): A Combination of Infrared Reflection–Absorption Spectroscopy, Near-Edge X-ray Absorption Fine Structure, and Density Functional Theory Studies. The Journal of Physical Chemistry C 118 (48), pp. 27833 - 27842 (2014)
40.
Journal Article
Wagner, C.; Fournier, N.; Ruiz, V. G.; Li, C.; Muellen, K.; Rohlfing, M.; Tkatchenko, A.; Temirov, R.; Tautz, F. S.: Non-additivity of molecule-surface van der Waals potentials from force measurements. Nature Communications 5 (11), 5568 (2014)