Publications of Alexandre Tkatchenko

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

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 and C.R. Groom: Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B 72 (4), 439–459 (2016).

Flores-Huerta, A.G., A. Tkatchenko and 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).

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

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

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

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

Ruiz Lopez, V.G., W. Liu and 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).

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

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

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

Hansen, K., F. Biegler, R. Ramakrishnan, W. Pronobis, O.A.v. Lilienfeld, K.-R. Müller and 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).

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

Ferri, N., R.A. DiStasio, A. Ambrosetti, R. Car and 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).

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

Gao, W. and 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).

Dostert, K.-H., C. O'Brien, W. Riedel , A.A. Savara, W. Liu, M. Oehzelt, A. Tkatchenko and S. Schauermann: 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), 27833–27842 (2014).

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