Items where Author is "Tkatchenko, Alexandre"

2018

Bereau, Tristan and DiStasio, Robert A. and Tkatchenko, Alexandre and von Lilienfeld, O. Anatole. (2018) Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. Journal of Chemical Physics, 148 (24). p. 241706.

2016

Lejaeghere, Kurt and Bihlmayer, Gustav and Bjoerkman, Torbjoern and Blaha, Peter and Bluegel, Stefan and Blum, Volker and Caliste, Damien and Castelli, Ivano E. and Clark, Stewart J. and Dal Corso, Andrea and de Gironcoli, Stefano and Deutsch, Thierry and Dewhurst, John Kay and Di Marco, Igor and Draxl, Claudia and Dulak, Marcin and Eriksson, Olle and Flores-Livas, Jose A. and Garrity, Kevin F. and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Goedecker, Stefan and Gonze, Xavier and Granaes, Oscar and Gross, E. K. U. and Gulans, Andris and Gygi, Francois and Hamann, D. R. and Hasnip, Phil J. and Holzwarth, N. A. W. and Iusan, Diana and Jochym, Dominik B. and Jollet, Francois and Jones, Daniel and Kresse, Georg and Koepernik, Klaus and Kuecuekbenli, Emine and Kvashnin, Yaroslav O. and Locht, Inka L. M. and Lubeck, Sven and Marsman, Martijn and Marzari, Nicola and Nitzsche, Ulrike and Nordstrom, Lars and Ozaki, Taisuke and Paulatto, Lorenzo and Pickard, Chris J. and Poelmans, Ward and Probert, Matt I. J. and Refson, Keith and Richter, Manuel and Rignanese, Gian-Marco and Saha, Santanu and Scheffler, Matthias and Schlipf, Martin and Schwarz, Karlheinz and Sharma, Sangeeta and Tavazza, Francesca and Thunstroem, Patrik and Tkatchenko, Alexandre and Torrent, Marc and Vanderbilt, David and van Setten, Michiel J. and Van Speybroeck, Veronique and Wills, John M. and Yates, Jonathan R. and Zhang, Guo-Xu and Cottenier, Stefaan. (2016) Reproducibility in density functional theory calculations of solids. Science, 351 (6280). pp. 1415-U81.

2015

Hansen, Katja and Biegler, Franziska and Ramakrishnan, Raghunathan and Pronobis, Wiktor and von Lilienfeld, O. Anatole and Müller, Klaus-Robert and Tkatchenko, Alexandre. (2015) Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. Journal of Physical Chemistry Letters, 6 (12). pp. 2326-2331.

2013

Hansen, Katja and Montavon, Grégoire and Biegler, Franziska and Fazli, Siamac and Rupp, Matthias and Scheffler, Matthias and von Lilienfeld, O. Anatole and Tkatchenko, Alexandre and Müller, Klaus-Robert. (2013) Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation, 9 (8). pp. 3404-3419.

Montavon, Gregoire and Rupp, Matthias and Gobre, Vivekanand and Vazquez-Mayagoitia, Alvaro and Hansen, Katja and Tkatchenko, Alexandre and Mueller, Klaus-Robert and von Lilienfeld, O. Anatole. (2013) Machine learning of molecular electronic properties in chemical compound space. New Journal of Physics, 15. 095003.

2012

DiStasio, Robert A. and von Lilienfeld, O. Anatole and Tkatchenko, Alexandre. (2012) Collective many-body van der Waals interactions in molecular systems. Proceedings of the National Academy of Sciences of the United States of America, 109 (37). pp. 14791-14795.

Rupp, Matthias and Tkatchenko, Alexandre and Mueller, Klaus-Robert and von Lilienfeld, O. Anatole. (2012) Comment on "Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning" Reply. Physical Review Letters, 109 (5). 059802.

Rupp, Matthias and Tkatchenko, Alexandre and Müller, Klaus-Robert and von Lilienfeld, O. Anatole. (2012) Fast and accurate modeling of molecular atomization energies with machine learning. Physical Review Letters, 108 (5). 058301.

2010

von Lilienfeld, O. Anatole and Tkatchenko, Alexandre. (2010) Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids. Journal of Chemical Physics, 132 (23). p. 234109.

2008

Tkatchenko, Alexandre and von Lilienfeld, O. Anatole. (2008) Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems. Physical review B: Condensed matter and materials physics, 78 (4). 045116.