Publications of Alexandre Tkatchenko
All genres
Journal Article (101)
21.
Journal Article
650, pp. 149 - 160 (2016)
Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies. Surface Science 22.
Journal Article
72 (4), pp. 439 - 459 (2016)
Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B 23.
Journal Article
120 (24), pp. 4223 - 4230 (2016)
Nature of Hydrogen Bonds and S···S Interactions in the L-Cystine Crystal. The Journal of Physical Chemistry A 24.
Journal Article
91 (2), pp. 72 - 100 (2016)
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. Progress in Surface Science 25.
Journal Article
116 (14), 146101 (2016)
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters 26.
Journal Article
351 (6280), pp. 1415 - 1423 (2016)
Reproducibility in density functional theory calculations of solids. Science 27.
Journal Article
7 (6), pp. 1022 - 1027 (2016)
Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface. The Journal of Physical Chemistry Letters 28.
Journal Article
351 (6278), pp. 1171 - 1176 (2016)
Wavelike Charge Density Fluctuations and van der Waals Interactions at the Nanoscale. Science 29.
Journal Article
7 (2), pp. 1368 - 1372 (2016)
Modeling quantum nuclei with perturbed path integral molecular dynamics. Chemical Science 30.
Journal Article
93 (3), 035118 (2016)
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 31.
Journal Article
143 (10), 102808 (2015)
Many-body dispersion effects in the binding of adsorbates on metal surfaces. The Journal of Chemical Physics 32.
Journal Article
115 (8), 086101 (2015)
Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces. Physical Review Letters 33.
Journal Article
115 (3), 036104 (2015)
Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals. Physical Review Letters 34.
Journal Article
6 (11), pp. 2326 - 2331 (2015)
Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. The Journal of Physical Chemistry Letters 35.
Journal Article
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity. Chemical Science (6), pp. 3289 - 3301 (2015)
36.
Journal Article
114 (17), 176802 (2015)
Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional. Physical Review Letters 37.
Journal Article
25 (13), pp. 2054 - 2061 (2015)
Current Understanding of Van der Waals Effects in Realistic Materials. Advanced Functional Materials 38.
Journal Article
114 (09), 096101 (2015)
Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints. Physical Review Letters 39.
Journal Article
118 (48), pp. 27833 - 27842 (2014)
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 40.
Journal Article
5 (11), 5568 (2014)
Non-additivity of molecule-surface van der Waals potentials from force measurements. Nature Communications