Alexandre Tkatchenko

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Klaus-Robert MüllerGoogle DeepMind & TU Berlin & Korea University & Max Planck Institute for Informatics, GermanyVerified email at tu-berlin.de
Matthias SchefflerDirector of NOMAD Laboratory at FHI of Max-Planck-GesellschaftVerified email at fhi-berlin.mpg.de
O. Anatole von LilienfeldClark & CIFAR AI chair at University of Toronto/Vector Institute/Technical University BerlinVerified email at utoronto.ca
Robert A. DiStasio Jr.Associate Professor, Chemistry and Chemical Biology, Cornell UniversityVerified email at cornell.edu
Stefan ChmielaTechnische Universität BerlinVerified email at chmiela.com
Igor PoltavskyPostDocVerified email at uni.lu
Huziel E. SaucedaAssistant Professor, Instituto de Física, Universidad Nacional Autonoma de MexicoVerified email at fisica.unam.mx
Kristof T. SchüttPfizer, Machine Learning ResearchVerified email at pfizer.com
Wei LiuChangchun Institute of Applied Chemistry, Chinese Academy of SciencesVerified email at ciac.ac.cn
Matthias RuppLuxembourg Institute of Science and Technology (LIST)Verified email at list.lu
alberto ambrosettiUniversità degli Studi di PadovaVerified email at pd.infn.it
Jan HermannMicrosoft Research AI for ScienceVerified email at microsoft.com
Leeor KronikWeizmann Institute of ScienceVerified email at weizmann.ac.il
Reinhard J. MaurerProfessor, Department of Chemistry & Department of Physics, University of WarwickVerified email at warwick.ac.uk
Angelos MichaelidesUniversity of CambridgeVerified email at cam.ac.uk
Johannes HojaUniversity of GrazVerified email at uni-graz.at
Noa MaromAssociate Professor, Materials Science and Engineering, Carnegie Mellon UniversityVerified email at andrew.cmu.edu
Valentin Vassilev-GalindoIMDEA Materials InstituteVerified email at imdea.org
Dario AlfeProfessor of Physics at University College London and Universita' di Napoli Federico IIVerified email at ucl.ac.uk
Leonardo Medrano SandonasTechnische Universität DresdenVerified email at tu-dresden.de

Alexandre Tkatchenko

Professor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSC

Verified email at uni.lu - Homepage

Intermolecular Interactions AI for Science 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	6244	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	2429	2012
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), 2018	1884	2018
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	1570	2012
Quantum-chemical insights from deep tensor neural networks KT Schütt, F Arbabzadah, S Chmiela, KR Müller, A Tkatchenko Nature communications 8 (1), 13890, 2017	1563	2017
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	1458*	2016
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	1309	2017
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	1263	2017
Machine learning force fields OT Unke, S Chmiela, HE Sauceda, M Gastegger, I Poltavsky, KT Schütt, ... Chemical Reviews 121 (16), 10142-10186, 2021	992	2021
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 2020	877	2020
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	859	2015
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021	793	2021
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	781	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	778	2012
Machine learning for molecular simulation F Noé, A Tkatchenko, KR Müller, C Clementi Annual review of physical chemistry 71 (1), 361-390, 2020	758	2020
Towards exact molecular dynamics simulations with machine-learned force fields S Chmiela, HE Sauceda, KR Müller, A Tkatchenko Nature communications 9 (1), 3887, 2018	756	2018
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	702	2013
Long-range correlation energy calculated from coupled atomic response functions A Ambrosetti, AM Reilly, RA DiStasio, A Tkatchenko The Journal of chemical physics 140 (18), 2014	671	2014
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	643	2012
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	613	2016

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