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.
Journal Article
, , , , , 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.
Journal Article
, , 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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, , , and Alexandre Tkatchenko: 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.
Journal Article
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.