Publications of Alexandre Tkatchenko

Kapil, V.; Rossi, M.; Marsalek, O.; Petraglia, R.; Litman, Y.; Spura, T.; Cheng, B.; Cuzzocrea, A.; Meißner, R. H.; Wilkins, D. M. et al.; Helfrecht, B. A.; Juda, P.; Bienvenue, S. P.; Fang, W.; Kessler, J.; Poltavsky, I.; Vandenbrande, S.; Wieme, J.; Corminboeuf, C.; Kühne, T. D.; Manolopoulos, D. E.; Markland, T. E.; Richardson, J. O.; Tkatchenko, A.; Tribello, G. A.; Van Speybroeck, V.; Ceriotti, M.: i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications 236, pp. 214 - 223 (2019)

Wagner, C.; Green, M. F. B.; Maiworm, M.; Leinen, P.; Esat, T.; Ferri, N.; Friedrich, N.; Findeisen, R.; Tkatchenko, A.; Temirov, R. et al.; Tautz, F. S.: Quantitative imaging of electric surface potentials with single-atom sensitivity. Nature Materials 18 (8), pp. 853 - 859 (2019)

Mortazavi, M.; Brandenburg, J. G.; Maurer, R. J.; Tkatchenko, A.: Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding. The Journal of Physical Chemistry Letters 9 (2), pp. 399 - 405 (2018)

Niederhausen, J.; Zhang, Y.; Cheenicode Kabeer, F.; Garmshausen, Y.; Schmidt, B. M.; Li, Y.; Braun, K.-F.; Hecht, S.; Tkatchenko, A.; Koch, N. et al.; Hla, S.-W.: Subtle Fluorination of Conjugated Molecules Enables Stable Nanoscale Assemblies on Metal Surfaces. The Journal of Physical Chemistry C 122 (33), pp. 18902 - 18911 (2018)

Zhang, G.-X.; Reilly, A.; Tkatchenko, A.; Scheffler, M.: Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New Journal of Physics 20 (6), 063020 (2018)

Chattopadhyaya, M.; Hermann, J.; Poltavsky, I.; Tkatchenko, A.: Tuning Intermolecular Interactions with Nanostructured Environments. Chemistry of Materials 29 (6), pp. 2452 - 2458 (2017)

Cheenicode Kabeer, F.; Chen, W.; Madix, R. J.; Friend, C. M.; Tkatchenko, A.: 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), pp. 27905 - 27914 (2017)

Chmiela, S.; Tkatchenko, A.; Sauceda, H. E.; Poltavsky, I.; Schütt, K. T.; Müller, K.-R.: Machine learning of accurate energy-conserving molecular force fields. Science Advances 3 (5), e1603015 (2017)

Ferri, N.; Ambrosetti, A.; Tkatchenko, A.: Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions. Physical Review Materials 1 (2), 026003 (2017)

Folpini, G.; Reimann, K.; Woerner, M.; Elsaesser, T.; Hoja, J.; Tkatchenko, A.: Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal. Physical Review Letters 119 (09), 097404 (2017)

Hermann, J.; Alfè, D.; Tkatchenko, A.: Nanoscale π–π stacked molecules are bound by collective charge fluctuations. Nature Communications 8, 14052 (2017)

Hermann, J.; DiStasio, R. A.; Tkatchenko, A.: First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications. Chemical Reviews 117 (6), pp. 4714 - 4758 (2017)

Hoja, J.; Reilly, A. M.; Tkatchenko, A.: First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure. WIREs Computational Molecular Science 7 (1), e1294 (2017)

Liu, W.; Jiang, Y.; Dostert, K.-H.; O'Brien, C.; Riedel, W.; Savara, A. A.; Schauermann, S.; Tkatchenko, A.: Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts. Science Advances 3 (7), e1700939 (2017)

Schütt, K. T.; Arbabzadah, F.; Chmiela, S.; Müller, K. R.; Tkatchenko, A.: Quantum-chemical insights from deep tensor neural networks. Nature Communications 8, 13890 (2017)

Shtukenberg, A. G.; Zhu, Q.; Carter, D. J.; Vogt, L.; Hoja, J.; Schneider, E.; Song, H.; Pokroy, B.; Polishchuk, I.; Tkatchenko, A. et al.; Oganov, A. R.; Rohl, A. L.; Tuckerman, M. E.; Kahr, B.: Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chemical Science 8 (7), pp. 4926 - 4940 (2017)

Venkataram, P. S.; Hermann, J.; Tkatchenko, A.; Rdriguez, A. W.: Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions. Physical Review Letters 118 (26), 266802 (2017)

Ambrosetti, A.; Ferri, N.; DiStasio, R. A.; Tkatchenko, A.: Wavelike Charge Density Fluctuations and van der Waals Interactions at the Nanoscale. Science 351 (6278), pp. 1171 - 1176 (2016)

Dostert, K.-H.; O'Brien, C.; Liu, W.; Riedel, W.; Savara, A. A.; Tkatchenko, A.; Schauermann, S.; Freund, H.-J.: Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies. Surface Science 650, pp. 149 - 160 (2016)

Flores-Huerta, A. G.; Tkatchenko, A.; Galván, M.: Nature of Hydrogen Bonds and S···S Interactions in the L-Cystine Crystal. The Journal of Physical Chemistry A 120 (24), pp. 4223 - 4230 (2016)