Fritz Haber Institute of the Max Planck Society

Publications of Alexandre Tkatchenko

All genres

Journal Article (101)

2016

Journal Article

Karakalos, Stavros, Yunfei Xu, Fairoja Cheenicode Kabeer, Wei Chen, Juan Carlos F. Rodríguez-Reyes, Alexandre Tkatchenko, Efthimios Kaxiras, Robert J. Madix and Cynthia M. Friend: Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold.

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Journal Article

Lejaeghere, Kurt, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, José A. Flores-Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Grånäs, E.K.U. Gross, Andris Gulans, Francois Gygi, D.R. Hamann, Phil J. Hasnip, N.A.W. Holzwarth, Diana Iuşan, Dominik B. Jochym, François Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Küçükbenli, Yaroslav O. Kvashnin, Inka L.M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I.J. Probert, Keith Refson, Manuel Richter, Gian-Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang and Stefaan Cottenier: Reproducibility in density functional theory calculations of solids.

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Journal Article

Liu, Wei, Bruno Schuler, Yong Xu, Nikolaj Moll, Gerhard Meyer, Leo Gross and Alexandre Tkatchenko: Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface.

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Journal Article

Liu, Xiaofei, Jan Hermann and Alexandre Tkatchenko: Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag₃Co(CN)₆ framework.

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Journal Article

Maurer, R.J., Wei Liu, Igor Poltavskyi, T. Stecher, H. Oberhofer, K. Reuter, Karsten Reuter and Alexandre Tkatchenko: Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111).

MPG.PuRe

publisher-version

Journal Article

Maurer, Reinhard J., Victor Gonzalo Ruiz Lopez, Javier Camarillo Cisnéros, Wei Liu, Nicola Ferri, Karsten Reuter and Alexandre Tkatchenko: Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory.

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Journal Article

Poltavskyi, Igor and Alexandre Tkatchenko: Modeling quantum nuclei with perturbed path integral molecular dynamics.

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supplementary-material

publisher-version

Journal Article

Reilly, Anthony M., Richard I. Cooper, Claire S. Adjiman, Saswata Bhattacharya, A.Daniel Boese, Jan Gerit Brandenburg, Peter J. Bygrave, Rita Bylsma, Josh E. Campbell, Roberto Car, David H. Case, Renu Chadha, Jason C. Cole, Katherine Cosburn, Herma M. Cuppen, Farren Curtis, Graeme M. Day, Robert A. DiStasio Jr, Alexander Dzyabchenko, Bouke P. van Eijck, Dennis M. Elking, Joost A. van den Ende, Julio C. Facelli, Marta B. Ferraro, Laszlo Fusti-Molnar, Christina-Anna Gatsiou, Thomas S. Gee, René de Gelder, Luca M. Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef W.M. Hofmann, Johannes Hoja, Rebecca K. Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniël T. de Jong, John Kendrick, Niek J.J. de Klerk, Hsin-Yu Ko, Liudmila N. Kuleshova, Xiayue Li, Sanjaya Lohani, Frank J.J. Leusen, Albert M. Lund, Jian Lv, Yanming Ma, Noa Marom, Artëm E. Masunov, Patrick McCabe, David P. McMahon, Hugo Meekes, Michael P. Metz, Alston J. Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J. Needs, Marcus A. Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R. Oganov, Anita M. Orendt, Gabriel I. Pagola, Constantinos C. Pantelides, Chris J. Pickard, Rafal Podeszwa, Louise S. Price, Sarah L. Price, Angeles Pulido, Murray G. Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P. Shields, Pawanpreet Singh, Isaac J. Sugden, Krzysztof Szalewicz, Christopher R. Taylor, Alexandre Tkatchenko, Mark E. Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E. Watson, Gilles A. de Wijs, Jack Yang, Qiang Zhu and Colin R. Groom: Report on the sixth blind test of organic crystal structure prediction methods.

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publisher-version

supplementary-material

Journal Article

Ruiz Lopez, Victor Gonzalo, Wei Liu and Alexandre Tkatchenko: Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces.

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publisher-version

Journal Article

Woods, L.M., D.A.R. Dalvit, Alexandre Tkatchenko, P. Rodriguez-Lopez, A.W. Rodriguez and R. Podgornik: Materials perspective on Casimir and van der Waals interactions.

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publisher-version

2015

Journal Article

Cisnéros, Javier Camarillo, Wei Liu and Alexandre Tkatchenko: Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces.

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publisher-version

Journal Article

Ferri, Nicola, Robert A. DiStasio, Alberto Ambrosetti, Roberto Car and Alexandre Tkatchenko: Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional.

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Journal Article

Gao, Wang and Alexandre Tkatchenko: Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints.

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publisher-version

Journal Article

Hansen, Katja, Franziska Biegler, Raghunathan Ramakrishnan, Wiktor Pronobis, O.Anatole v. Lilienfeld, Klaus-Robert Müller and Alexandre Tkatchenko: Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space.

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publisher-version

Journal Article

Liu, Wei, Friedrich Maaß, Martin Willenbockel, Christopher Bronner, Michael Schulze, Serguei Soubatch, F.Stefan Tautz, Petra Tegeder and Alexandre Tkatchenko: Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals.

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publisher-version

Journal Article

Maurer, Reinhard J., Victor Gonzalo Ruiz Lopez and Alexandre Tkatchenko: Many-body dispersion effects in the binding of adsorbates on metal surfaces.

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Journal Article

Reilly, Anthony and Alexandre Tkatchenko: van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.

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publisher-version

Journal Article

Tkatchenko, Alexandre: Current Understanding of Van der Waals Effects in Realistic Materials.

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2014

Journal Article

Ambrosetti, Alberto, Alfè Dario, Robert A. DiStasio and Alexandre Tkatchenko: Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems.

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Journal Article

Ambrosetti, Alberto, Anthony Reilly, Robert A. DiStasio and Alexandre Tkatchenko: Long-range correlation energy calculated from coupled atomic response functions.

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