Publikationen von Alexandre Tkatchenko

Karakalos, S., Y. Xu, F. Cheenicode Kabeer, W. Chen, J.C.F. Rodríguez-Reyes, A. Tkatchenko, E. Kaxiras, R.J. Madix und 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).

Lejaeghere, K., G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A.D. Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iuşan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang und S. Cottenier: Reproducibility in density functional theory calculations of solids. Science 351 (6280), 1415–1423 (2016).

Liu, W., B. Schuler, Y. Xu, N. Moll, G. Meyer, L. Gross und A. Tkatchenko: Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface. The Journal of Physical Chemistry Letters 7 (6), 1022–1027 (2016).

Liu, X., J. Hermann und 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).

Maurer, R.J., W. Liu, I. Poltavskyi, T. Stecher, H. Oberhofer, K. Reuter, K. Reuter und A. Tkatchenko: Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters 116 (14), 146101 (2016).

Maurer, R.J., V.G. Ruiz Lopez, J.C. Cisnéros, W. Liu, N. Ferri, K. Reuter und A. Tkatchenko: Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. Progress in Surface Science 91 (2), 72–100 (2016).

Poltavskyi, I. und A. Tkatchenko: Modeling quantum nuclei with perturbed path integral molecular dynamics. Chemical Science 7 (2), 1368–1372 (2016).

Reilly, A.M., R.I. Cooper, C.S. Adjiman, S. Bhattacharya, A.D. Boese, J.G. Brandenburg, P.J. Bygrave, R. Bylsma, J.E. Campbell, R. Car, D.H. Case, R. Chadha, J.C. Cole, K. Cosburn, H.M. Cuppen, F. Curtis, G.M. Day, R.A. DiStasio Jr, A. Dzyabchenko, B.P. van Eijck, D.M. Elking, J.A. van den Ende, J.C. Facelli, M.B. Ferraro, L. Fusti-Molnar, C.-A. Gatsiou, T.S. Gee, R. de Gelder, L.M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D.W.M. Hofmann, J. Hoja, R.K. Hylton, L. Iuzzolino, W. Jankiewicz, D.T. de Jong, J. Kendrick, N.J.J. de Klerk, H.-Y. Ko, L.N. Kuleshova, X. Li, S. Lohani, F.J.J. Leusen, A.M. Lund, J. Lv, Y. Ma, N. Marom, A.E. Masunov, P. McCabe, D.P. McMahon, H. Meekes, M.P. Metz, A.J. Misquitta, S. Mohamed, B. Monserrat, R.J. Needs, M.A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A.R. Oganov, A.M. Orendt, G.I. Pagola, C.C. Pantelides, C.J. Pickard, R. Podeszwa, L.S. Price, S.L. Price, A. Pulido, M.G. Read, K. Reuter, E. Schneider, C. Schober, G.P. Shields, P. Singh, I.J. Sugden, K. Szalewicz, C.R. Taylor, A. Tkatchenko, M.E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R.E. Watson, G.A. de Wijs, J. Yang, Q. Zhu und C.R. Groom: Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B 72 (4), 439–459 (2016).

Ruiz Lopez, V.G., W. Liu und A. Tkatchenko: Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces. Physical Review B 93 (3), 035118 (2016).

Woods, L.M., D.A.R. Dalvit, A. Tkatchenko, P. Rodriguez-Lopez, A.W. Rodriguez und R. Podgornik: Materials perspective on Casimir and van der Waals interactions. Reviews of Modern Physics 88 (4), 045003 (2016).

Cisnéros, J.C., W. Liu und A. Tkatchenko: Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces. Physical Review Letters 115 (8), 086101 (2015).

Ferri, N., R.A. DiStasio, A. Ambrosetti, R. Car und A. Tkatchenko: Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional. Physical Review Letters 114 (17), 176802 (2015).

Gao, W. und A. Tkatchenko: Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints. Physical Review Letters 114 (09), 096101 (2015).

Hansen, K., F. Biegler, R. Ramakrishnan, W. Pronobis, O.A.v. Lilienfeld, K.-R. Müller und A. Tkatchenko: Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. The Journal of Physical Chemistry Letters 6 (11), 2326–2331 (2015).

Liu, W., F. Maaß, M. Willenbockel, C. Bronner, M. Schulze, S. Soubatch, F.S. Tautz, P. Tegeder und A. Tkatchenko: Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals. Physical Review Letters 115 (3), 036104 (2015).

Maurer, R.J., V.G. Ruiz Lopez und A. Tkatchenko: Many-body dispersion effects in the binding of adsorbates on metal surfaces. The Journal of Chemical Physics 143 (10), 102808 (2015).

Reilly, A. und A. Tkatchenko: van der Waals dispersion interactions in molecular materials: beyond pairwise additivity. Chemical Science (6), 3289–3301 (2015).

Tkatchenko, A.: Current Understanding of Van der Waals Effects in Realistic Materials. Advanced Functional Materials 25 (13), 2054–2061 (2015).

Ambrosetti, A., A. Dario, R.A. DiStasio und A. Tkatchenko: Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems. The Journal of Physical Chemistry Letters 5 (5), 849–855 (2014).

Ambrosetti, A., A. Reilly, R.A. DiStasio und A. Tkatchenko: Long-range correlation energy calculated from coupled atomic response functions. The Journal of Chemical Physics 140 (18), 18A508 (2014).