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The Journal of Chemical Physics|December 25, 2016
Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 frameworkXiaofei Liu, Jan Hermann, Alexandre TkatchenkoThe Journal of Chemical Physics|June 25, 2010
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solidsO Anatole von Lilienfeld, Alexandre TkatchenkoThe Journal of Physical Chemistry Letters|February 15, 2018
Modeling Nonreactive Molecule-Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111)Zhi Li, Alexandre Tkatchenko, Ignacio FrancoPhysical Chemistry Chemical Physics : PCCP|October 16, 2025
Unraveling chemical bonding mechanisms through dipole moment variations under external electric fieldsJorge Charry, Matteo Barborini, Alexandre TkatchenkoJournal of Chemical Theory and Computation|November 27, 2023
Force Field Analysis Software and Tools (FFAST): Assessing Machine Learning Force Fields under the MicroscopeGregory Fonseca, Igor Poltavsky, Alexandre TkatchenkoScience Advances|May 6, 2022
Machine learning of material properties: Predictive and interpretable multilinear modelsAlice E A Allen, Alexandre TkatchenkoNature Communications|December 12, 2023
Second quantization of many-body dispersion interactions for chemical and biological systemsMatteo Gori, Philip Kurian, Alexandre TkatchenkoNature Communications|February 8, 2017
Nanoscale π-π stacked molecules are bound by collective charge fluctuationsJan Hermann, Dario Alfè, Alexandre TkatchenkoPhysical Review Letters|August 16, 2006
Potential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: the case of (3 x 3)-I-Pt(111)Alexandre Tkatchenko, Nikola Batina, Marcelo GalvánAccounts of Chemical Research|June 11, 2014
Modeling adsorption and reactions of organic molecules at metal surfacesWei Liu, Alexandre Tkatchenko, Matthias SchefflerPageof 20