Publications of Alexandre Tkatchenko
All genres
Journal Article (101)
Journal Article
K.-H. Dostert, C. O'Brien, W. Liu, W. Riedel, A.A. Savara, A. Tkatchenko, and H.-J. Freund: Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies. Surface Science 650, 149–160 (2016).
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S. Bhattacharya, , , , , , , , , , , , , , , , , , , , , , , , , L.M. Ghiringhelli, , , , , J. Hoja, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , K. Reuter, , , , , , , , A. Tkatchenko, , , , , , , , , , and : Report on the sixth blind test of organic crystal structure prediction methods. , , , Acta Crystallographica Section B 72 (4), 439–459 (2016).
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A. Tkatchenko and : Nature of Hydrogen Bonds and S···S Interactions in the L-Cystine Crystal. , The Journal of Physical Chemistry A 120 (24), 4223–4230 (2016).
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V.G. Ruiz Lopez, J.C. Cisnéros, , N. Ferri, K. Reuter and A. Tkatchenko: Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. , Progress in Surface Science 91 (2), 72–100 (2016).
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W. Liu, I. Poltavskyi, , , , K. Reuter and A. Tkatchenko: Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). , Physical Review Letters 116 (14), 146101 (2016).
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M. Scheffler, , , , , , A. Tkatchenko, , , , , , , and : Reproducibility in density functional theory calculations of solids. , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , Science 351 (6280), 1415–1423 (2016).
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W. Liu, , , , , and A. Tkatchenko: Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface. The Journal of Physical Chemistry Letters 7 (6), 1022–1027 (2016).
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A. Ambrosetti, N. Ferri, and A. Tkatchenko: Wavelike Charge Density Fluctuations and van der Waals Interactions at the Nanoscale. Science 351 (6278), 1171–1176 (2016).
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I. Poltavskyi and A. Tkatchenko: Modeling quantum nuclei with perturbed path integral molecular dynamics. Chemical Science 7 (2), 1368–1372 (2016).
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V.G. Ruiz Lopez, W. Liu and A. Tkatchenko: 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).
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V.G. Ruiz Lopez and A. Tkatchenko: Many-body dispersion effects in the binding of adsorbates on metal surfaces. , The Journal of Chemical Physics 143 (10), 102808 (2015).
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J.C. Cisnéros, W. Liu and A. Tkatchenko: Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces. Physical Review Letters 115 (8), 086101 (2015).
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W. Liu, , , , , , , and A. Tkatchenko: Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals. Physical Review Letters 115 (3), 036104 (2015).
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K. Hansen, , , , , and A. Tkatchenko: Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. The Journal of Physical Chemistry Letters 6 (11), 2326–2331 (2015).
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A. Reilly and A. Tkatchenko: van der Waals dispersion interactions in molecular materials: beyond pairwise additivity. Chemical Science (6), 3289–3301 (2015).
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N. Ferri, , A. Ambrosetti, and A. Tkatchenko: Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional. Physical Review Letters 114 (17), 176802 (2015).
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A. Tkatchenko: Current Understanding of Van der Waals Effects in Realistic Materials. Advanced Functional Materials 25 (13), 2054–2061 (2015).
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W. Gao and A. Tkatchenko: Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints. Physical Review Letters 114 (09), 096101 (2015).
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K.-H. Dostert, C. O'Brien, , A.A. Savara, W. Liu, , A. Tkatchenko and S. Schauermann: 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), 27833–27842 (2014).
Journal Article
V.G. Ruiz, , , , A. Tkatchenko, and : Non-additivity of molecule-surface van der Waals potentials from force measurements. , , Nature Communications 5 (11), 5568 (2014).