Publications of Alexandre Tkatchenko

Journal Article (101)

Journal Article
C. Wagner, M.F.B. Green, M. Maiworm, P. Leinen, T. Esat, N. Ferri, N. Friedrich, R. Findeisen, A. Tkatchenko, R. Temirov and F.S. Tautz: Quantitative imaging of electric surface potentials with single-atom sensitivity. Nature Materials 18 (8), 853–859 (2019).
Journal Article
V. Kapil, 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 and M. Ceriotti: i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications 236, 214–223 (2019).
Journal Article
J. Niederhausen, Y. Zhang, F. Cheenicode Kabeer, Y. Garmshausen, B.M. Schmidt, Y. Li, K.-F. Braun, S. Hecht, A. Tkatchenko, N. Koch and 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).
Journal Article
G.-X. Zhang, A. Reilly, A. Tkatchenko and M. Scheffler: Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New Journal of Physics 20 (6), 063020 (2018).
Journal Article
M. Mortazavi, J.G. Brandenburg, R.J. Maurer and 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).
Journal Article
F. Cheenicode Kabeer, W. Chen, R.J. Madix, C.M. Friend and 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).
Journal Article
G. Folpini, K. Reimann, M. Woerner, T. Elsaesser, J. Hoja and A. Tkatchenko: Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal. Physical Review Letters 119 (09), 097404 (2017).
Journal Article
W. Liu, Y. Jiang, K.-H. Dostert, C. O'Brien, W. Riedel, A.A. Savara, S. Schauermann and A. Tkatchenko: Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts. Science Advances 3 (7), e1700939 (2017).
Journal Article
N. Ferri, A. Ambrosetti and A. Tkatchenko: Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions. Physical Review Materials 1 (2), 026003 (2017).
Journal Article
A.G. Shtukenberg, 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 and B. Kahr: Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chemical Science 8 (7), 4926–4940 (2017).
Journal Article
P.S. Venkataram, J. Hermann, A. Tkatchenko and A.W. Rdriguez: Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions. Physical Review Letters 118 (26), 266802 (2017).
Journal Article
S. Chmiela, A. Tkatchenko, H.E. Sauceda, I. Poltavsky, K.T. Schütt and K.-R. Müller: Machine learning of accurate energy-conserving molecular force fields. Science Advances 3 (5), e1603015 (2017).
Journal Article
M. Chattopadhyaya, J. Hermann, I. Poltavsky and A. Tkatchenko: Tuning Intermolecular Interactions with Nanostructured Environments. Chemistry of Materials 29 (6), 2452–2458 (2017).
Journal Article
J. Hermann, R.A. DiStasio and 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).
Journal Article
J. Hermann, D. Alfè and A. Tkatchenko: Nanoscale π–π stacked molecules are bound by collective charge fluctuations. Nature Communications 8, 14052 (2017).
Journal Article
K.T. Schütt, F. Arbabzadah, S. Chmiela, K.R. Müller and A. Tkatchenko: Quantum-chemical insights from deep tensor neural networks. Nature Communications 8, 13890 (2017).
Journal Article
J. Hoja, A.M. Reilly and A. Tkatchenko: First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure. WIREs Computational Molecular Science 7 (1), e1294 (2017).
Journal Article
X. Liu, J. Hermann and A. Tkatchenko: Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework. The Journal of Chemical Physics 145 (24), 241101 (2016).
Journal Article
L.M. Woods, D.A.R. Dalvit, A. Tkatchenko, P. Rodriguez-Lopez, A.W. Rodriguez and R. Podgornik: Materials perspective on Casimir and van der Waals interactions. Reviews of Modern Physics 88 (4), 045003 (2016).
Journal Article
S. Karakalos, Y. Xu, F. Cheenicode Kabeer, W. Chen, J.C.F. Rodríguez-Reyes, A. Tkatchenko, E. Kaxiras, R.J. Madix and C.M. Friend: Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold. Journal of the American Chemical Society 138 (46), 15243–15250 (2016).
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