Publications of Alexandre Tkatchenko
All genres
Journal Article (101)
2019
Journal Article
M. Rossi, , , Y. Litman, , , , , , , , , , , , , , , , , , , A. Tkatchenko, , and : i-PI 2.0: A universal force engine for advanced molecular simulations. , Computer Physics Communications 236, 214–223 (2019).
Journal Article
N. Ferri, , , A. Tkatchenko, and : Quantitative imaging of electric surface potentials with single-atom sensitivity. , , , , , Nature Materials 18 (8), 853–859 (2019).
2018
Journal Article
M. Mortazavi, , and A. Tkatchenko: Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding. The Journal of Physical Chemistry Letters 9 (2), 399–405 (2018).
Journal Article
F. Cheenicode Kabeer, , , , , , A. Tkatchenko, and : Subtle Fluorination of Conjugated Molecules Enables Stable Nanoscale Assemblies on Metal Surfaces. , , The Journal of Physical Chemistry C 122 (33), 18902–18911 (2018).
Journal Article
G.-X. Zhang, A. Reilly, A. Tkatchenko and M. Scheffler: Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New Journal of Physics 20 (6), 063020 (2018).
2017
Journal Article
M. Chattopadhyaya, J. Hermann, and A. Tkatchenko: Tuning Intermolecular Interactions with Nanostructured Environments. Chemistry of Materials 29 (6), 2452–2458 (2017).
Journal Article
F. Cheenicode Kabeer, , , and A. Tkatchenko: First-Principles Study of Alkoxides Adsorbed on Au(111) and Au(110) Surfaces: Assessing the Roles of Noncovalent Interactions and Molecular Structures in Catalysis. The Journal of Physical Chemistry C 121 (50), 27905–27914 (2017).
Journal Article
A. Tkatchenko, H.E. Sauceda, , and : Machine learning of accurate energy-conserving molecular force fields. , Science Advances 3 (5), e1603015 (2017).
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N. Ferri, and A. Tkatchenko: Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions. Physical Review Materials 1 (2), 026003 (2017).
Journal Article
J. Hoja and A. Tkatchenko: Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal. , , , , Physical Review Letters 119 (09), 097404 (2017).
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J. Hermann, and A. Tkatchenko: Nanoscale π–π stacked molecules are bound by collective charge fluctuations. Nature Communications 8, 14052 (2017).
Journal Article
J. Hermann, and A. Tkatchenko: First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications. Chemical Reviews 117 (6), 4714–4758 (2017).
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J. Hoja, and A. Tkatchenko: First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure. WIREs Computational Molecular Science 7 (1), e1294 (2017).
Journal Article
K.-H. Dostert, C. O'Brien, W. Riedel, A.A. Savara, S. Schauermann and A. Tkatchenko: Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts. , , Science Advances 3 (7), e1700939 (2017).
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A. Tkatchenko: Quantum-chemical insights from deep tensor neural networks. , , , and Nature Communications 8, 13890 (2017).
Journal Article
J. Hoja, , , , , A. Tkatchenko, , , and : Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. , , , , Chemical Science 8 (7), 4926–4940 (2017).
Journal Article
J. Hermann, A. Tkatchenko and : Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions. , Physical Review Letters 118 (26), 266802 (2017).
2016
Journal Article
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).
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).
Journal Article
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).