Publications of Alexandre Tkatchenko

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)

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

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

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

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

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

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)

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

Ruiz Lopez, V. G.; Liu, W.; Tkatchenko, A.: 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)

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

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

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

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

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

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

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

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

Dostert, K.-H.; O'Brien, C.; Riedel , W.; Savara, A. A.; Liu, W.; Oehzelt, M.; Tkatchenko, A.; Schauermann, S.: Interaction of Isophorone with Pd(111): A Combination of Infrared Reflection–Absorption Spectroscopy, Near-Edge X-ray Absorption Fine Structure, and Density Functional Theory Studies. The Journal of Physical Chemistry C 118 (48), pp. 27833 - 27842 (2014)

Wagner, C.; Fournier, N.; Ruiz, V. G.; Li, C.; Muellen, K.; Rohlfing, M.; Tkatchenko, A.; Temirov, R.; Tautz, F. S.: Non-additivity of molecule-surface van der Waals potentials from force measurements. Nature Communications 5 (11), 5568 (2014)