Publikationen von Alexandre Tkatchenko

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

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

Mortazavi, M., J.G. Brandenburg, R.J. Maurer und 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).

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

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

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

Cheenicode Kabeer, F., W. Chen, R.J. Madix, C.M. Friend und 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).

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

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

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

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

Hermann, J., R.A. DiStasio und 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).

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

Liu, W., Y. Jiang, K.-H. Dostert, C. O'Brien, W. Riedel, A.A. Savara, S. Schauermann und A. Tkatchenko: 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., F. Arbabzadah, S. Chmiela, K.R. Müller und A. Tkatchenko: Quantum-chemical insights from deep tensor neural networks. Nature Communications 8, 13890 (2017).

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

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

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

Dostert, K.-H., C. O'Brien, W. Liu, W. Riedel, A.A. Savara, A. Tkatchenko, S. Schauermann und 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).

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