Publications of Alexandre Tkatchenko
All genres
Journal Article (101)
2019
Journal Article
Mariana Rossi, , , Yair Litman, , , , , , , , , , , , , , , , , , , Alexandre Tkatchenko, , and : , i-PI 2.0: A universal force engine for advanced molecular simulations.
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Nicola Ferri, , , Alexandre Tkatchenko, and : , , , , , Quantitative imaging of electric surface potentials with single-atom sensitivity.
2018
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Mortazavi, Majid, , and Alexandre Tkatchenko: Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding.
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Fairoja Cheenicode Kabeer, , , , , , Alexandre Tkatchenko, and : , , Subtle Fluorination of Conjugated Molecules Enables Stable Nanoscale Assemblies on Metal Surfaces.
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Zhang, Guo-Xu, Anthony Reilly, Alexandre Tkatchenko and Matthias Scheffler: Performance of various density-functional approximations for cohesive properties of 64 bulk solids.
2017
Journal Article
Chattopadhyaya, Mausumi, Jan Hermann, and Alexandre Tkatchenko: Tuning Intermolecular Interactions with Nanostructured Environments.
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Cheenicode Kabeer, Fairoja, , , and Alexandre 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.
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Alexandre Tkatchenko, Huziel E. Sauceda, , and : , Machine learning of accurate energy-conserving molecular force fields.
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Ferri, Nicola, and Alexandre Tkatchenko: Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions.
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Johannes Hoja and Alexandre Tkatchenko: , , , , Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal.
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Hermann, Jan, and Alexandre Tkatchenko: Nanoscale π–π stacked molecules are bound by collective charge fluctuations.
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Hermann, Jan, and Alexandre Tkatchenko: First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications.
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Hoja, Johannes, and Alexandre Tkatchenko: First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure.
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Karl-Heinz Dostert, Casey O'Brien, Wiebke Riedel, Aditya Ashi Savara, Swetlana Schauermann and Alexandre Tkatchenko: , , Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts.
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Alexandre Tkatchenko: , , , and Quantum-chemical insights from deep tensor neural networks.
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Johannes Hoja, , , , , Alexandre Tkatchenko, , , and : , , , , Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.
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Jan Hermann, Alexandre Tkatchenko and : , Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions.
2016
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Ambrosetti, Alberto, Nicola Ferri, and Alexandre Tkatchenko: Wavelike Charge Density Fluctuations and van der Waals Interactions at the Nanoscale.
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Dostert, Karl-Heinz, Casey O'Brien, Wei Liu, Wiebke Riedel, Aditya Ashi Savara, Alexandre Tkatchenko, and Hans-Joachim Freund: Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies.
Journal Article
Alexandre Tkatchenko and : , Nature of Hydrogen Bonds and S···S Interactions in the L-Cystine Crystal.