Alexandre Tkatchenko

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Klaus-Robert MüllerTU Berlin & Korea University & Google Brain & MPIIVerified email at tu-berlin.de
Matthias SchefflerDirector at Fritz-Haber-Institut der Max-Planck-GesellschaftVerified email at fhi-berlin.mpg.de
O. Anatole von LilienfeldUniversity of Toronto/Vector Institute/Technical University BerlinVerified email at utoronto.ca
Robert A. DiStasio Jr.Assistant Professor, Chemistry and Chemical Biology, Cornell UniversityVerified email at cornell.edu
Wei LiuNanjing University of Science and TechnologyVerified email at njust.edu.cn
Kristof T. SchüttBIFOLD, Technische Universität BerlinVerified email at tu-berlin.de
Stefan ChmielaTechnische Universität BerlinVerified email at chmiela.com
Huziel E. SaucedaAssistant Profesor, Instituto de Física, Universidad Nacional Autonoma de MexicoVerified email at fisica.unam.mx
Igor PoltavskyPostDocVerified email at uni.lu
alberto ambrosettiUniversità degli Studi di PadovaVerified email at pd.infn.it
Matthias RuppUniversity of KonstanzVerified email at uni-konstanz.de
Jan HermannJunior group leader, FU BerlinVerified email at fu-berlin.de
Leeor KronikWeizmann Institute of ScienceVerified email at weizmann.ac.il
Angelos MichaelidesUniversity of CambridgeVerified email at cam.ac.uk
Victor G. RuizResearch scientist at Helmholtz-Zentrum BerlinVerified email at helmholtz-berlin.de
Dario AlfeProfessor of Physics at University College London and Universita' di Napoli Federico IIVerified email at ucl.ac.uk
Noa MaromAssociate Professor, Materials Science and Engineering, Carnegie Mellon UniversityVerified email at andrew.cmu.edu
Johannes HojaUniversity of GrazVerified email at uni-graz.at
Xinguo RenInstitute of Physics, Chinese Academy of SciencesVerified email at ustc.edu.cn
Reinhard J. MaurerProfessor, Department of Chemistry, University of WarwickVerified email at warwick.ac.uk

Alexandre Tkatchenko

Professor of Physics, University of Luxembourg; Visiting Professor, Berlin Big Data Center

Verified email at uni.lu - Homepage

Intermolecular Interactions Machine Learning Chemical Physics Materials Physics


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Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data A Tkatchenko, M Scheffler Physical Review Letters 102 (7), 073005, 2009	4953	2009
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning M Rupp, A Tkatchenko, KR Müller, OA von Lilienfeld Physical Review Letters 108, 058301, 2012	1655	2012
Accurate and efficient method for many-body van der Waals interactions A Tkatchenko, RA DiStasio Jr, R Car, M Scheffler Physical Review Letters 108 (23), 236402, 2012	1240	2012
Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016	1010*	2016
Quantum-chemical insights from deep tensor neural networks KT Schütt, F Arbabzadah, S Chmiela, KR Müller, A Tkatchenko Nature communications 8 (1), 13890, 2017	1001	2017
Schnet–a deep learning architecture for molecules and materials KT Schütt, HE Sauceda, PJ Kindermans, A Tkatchenko, KR Müller The Journal of Chemical Physics 148 (24), 241722, 2018	883	2018
Machine learning of accurate energy-conserving molecular force fields S Chmiela, A Tkatchenko, HE Sauceda, I Poltavsky, KT Schütt, KR Müller Science advances 3 (5), e1603015, 2017	741	2017
Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space K Hansen, F Biegler, R Ramakrishnan, W Pronobis, OA Von Lilienfeld, ... The journal of physical chemistry letters 6 (12), 2326-2331, 2015	607	2015
Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems VG Ruiz, W Liu, E Zojer, M Scheffler, A Tkatchenko Physical Review Letters 108 (14), 146103, 2012	584	2012
Machine learning of molecular electronic properties in chemical compound space G Montavon, M Rupp, V Gobre, A Vazquez-Mayagoitia, K Hansen, ... New Journal of Physics 15 (9), 095003, 2013	573	2013
Assessment and validation of machine learning methods for predicting molecular atomization energies K Hansen, G Montavon, F Biegler, S Fazli, M Rupp, M Scheffler, ... Journal of Chemical Theory and Computation 9 (8), 3404-3419, 2013	570	2013
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions X Ren, P Rinke, V Blum, J Wieferink, A Tkatchenko, A Sanfilippo, K Reuter, ... New Journal of Physics 14 (5), 053020, 2012	565	2012
Schnet: A continuous-filter convolutional neural network for modeling quantum interactions K Schütt, PJ Kindermans, HE Sauceda Felix, S Chmiela, A Tkatchenko, ... Advances in neural information processing systems 30, 2017	549	2017
Long-range correlation energy calculated from coupled atomic response functions A Ambrosetti, AM Reilly, RA DiStasio Jr, A Tkatchenko The Journal of chemical physics 140 (18), 18A508, 2014	506	2014
Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016	446	2016
First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications J Hermann, RA DiStasio Jr, A Tkatchenko Chemical Reviews 117 (6), 4714-4758, 2017	414	2017
Towards exact molecular dynamics simulations with machine-learned force fields S Chmiela, HE Sauceda, KR Müller, A Tkatchenko Nature communications 9 (1), 3887, 2018	399	2018
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 124101, 2020	331	2020
Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride N Marom, J Bernstein, J Garel, A Tkatchenko, E Joselevich, L Kronik, ... Physical review letters 105 (4), 046801, 2010	312	2010
Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces A Tkatchenko, L Romaner, OT Hofmann, E Zojer, C Ambrosch-Draxl, ... MRS bulletin 35 (06), 435-442, 2010	303	2010

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