Publications Peer reviewed articles (46) Comprehensive Quantum Framework for Describing Retarded and Non-Retarded Molecular Interactions in External Electric Fields Author(s): Karimpour, Mohammad Reza; Fedorov, Dmitry V.; Tkatchenko, Alexandre Published in: PHYSICAL REVIEW RESEARCH, Issue 26431564, 2022, Page(s) 013011, ISSN 2643-1564 Publisher: APS DOI: 10.48550/arxiv.2103.16410 Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials Author(s): Martin Stöhr, Mainak Sadhukhan, Yasmine S. Al-Hamdani, Jan Hermann & Alexandre Tkatchenko Published in: Nature communications, Issue 20411723, 2021, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-020-20473-w Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals Author(s): Hermann, Jan and Tkatchenko, Alexandre Published in: Phys. Rev. Lett., Issue 10797114, 2020, ISSN 1079-7114 Publisher: APS DOI: 10.1103/physrevlett.124.146401 Colossal Enhancement of Atomic Force Response in van der Waals Materials Arising from Many-Body Electronic Correlations Author(s): Paul Hauseux, Alberto Ambrosetti, Stéphane P. A. Bordas, Alexandre Tkatchenko Published in: Phys. Rev. Lett., Issue 10797114, 2022, ISSN 1079-7114 Publisher: APS DOI: 10.1103/physrevlett.128.106101 Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature Author(s): Huziel E. Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, Klaus-Robert Müller & Alexandre Tkatchenko Published in: Nature communications, Issue 20411723, 2021, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-020-20212-1 QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules Author(s): Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr. & Alexandre Tkatchenko Published in: Scientific Data, Issue 20524463, 2021, ISSN 2052-4463 Publisher: Nature Portfolio DOI: 10.1038/s41597-021-00812-2 Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning Author(s): Gregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, and Alexandre Tkatchenko Published in: J. Chem. Phys., Issue 00219606, 2021, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/5.0035530 BIGDML—Towards accurate quantum machine learning force fields for materials. Author(s): Huziel E. Sauceda, Luis E. Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko Published in: Nat Commun, Issue 20411723, 2022, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-022-31093-x Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model Author(s): Alberto Ambrosetti, Paolo Umari, Pier Luigi Silvestrelli, Joshua Elliott & Alexandre Tkatchenko Published in: Nature communications, Issue 20411723, 2022, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-022-28461-y Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks Author(s): Martin StöhrMartin Stöhr, Leonardo Medrano Sandonas, and Alexandre Tkatchenko Published in: J. Phys. Chem. Lett., Issue 19487185, 2020, ISSN 1948-7185 Publisher: American Chemical Society DOI: 10.1021/acs.jpclett.0c01307 Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects Author(s): Friedrich MaassFriedrich Maass, Mohsen Ajdari, Fairoja Cheenicode Kabeer, Maximilian Vogtland, Alexandre Tkatchenko, and Petra Tegeder Published in: J. Phys. Chem. Lett., Issue 19487185, 2019, ISSN 1948-7185 Publisher: American Chemical Society DOI: 10.1021/acs.jpclett.9b00265 Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems Author(s): Péter Szabó; Szabolcs Góger; Jorge Charry; Mohammad Reza Karimpour; Dmitry V. Fedorov; Alexandre Tkatchenko Published in: PHYSICAL REVIEW LETTERS, Issue 10797114, 2022, ISSN 1079-7114 Publisher: APS DOI: 10.1103/physrevlett.128.070602 Quantum-mechanical force balance between multipolar dispersion and Pauli repulsion in atomic van der Waals dimers Author(s): Ornella Vaccarelli, Dmitry V. Fedorov, Martin Stöhr, Alexandre Tkatchenko Published in: Physical Review Research, Issue 3/3, 2021, ISSN 2643-1564 Publisher: APS DOI: 10.1103/physrevresearch.3.033181 Challenges for Machine Learning Force Fields in Reproducing Potential Energy Surfaces of Flexible Molecules Author(s): Valentin Vassilev-Galindo, Gregory Fonseca, Igor Poltavsky, Alexandre Tkatchenko Published in: J. Chem. Phys., Issue 00219606, 2021, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/5.0038516 Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems Author(s): John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus-Robert Müller, and Alexandre Tkatchenko Published in: Chem. Rev., Issue 00092665, 2021, ISSN 0009-2665 Publisher: American Chemical Society DOI: 10.1021/acs.chemrev.1c00107 Machine Learning Force Fields Author(s): Oliver T Unke, Stefan Chmiela, Huziel E Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T Schütt, Alexandre Tkatchenko, Klaus-Robert Müller Published in: Chemical Reviews, Issue 15206890, 2021, ISSN 1520-6890 Publisher: ACS DOI: 10.1021/acs.chemrev.0c01111 Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts Author(s): Wei Liu, Yingda Jiang, Karl-Heinz Dostert, Casey P. O’Brien, Wiebke Riedel, Aditya Savara, Swetlana Schauermann, Alexandre Tkatchenko Published in: Science Advances, Issue 3/7, 2017, Page(s) e1700939, ISSN 2375-2548 Publisher: American Association for the Advancement of Science DOI: 10.1126/sciadv.1700939 Tailoring van der Waals dispersion interactions with external electric charges Author(s): Andrii Kleshchonok, Alexandre Tkatchenko Published in: Nature Communications, Issue 9/1, 2018, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-018-05407-x Performance of various density-functional approximations for cohesive properties of 64 bulk solids Author(s): Guo-Xu Zhang, Anthony M Reilly, Alexandre Tkatchenko, Matthias Scheffler Published in: New Journal of Physics, Issue 20/6, 2018, Page(s) 063020, ISSN 1367-2630 Publisher: Institute of Physics Publishing DOI: 10.1088/1367-2630/aac7f0 Machine learning of accurate energy-conserving molecular force fields Author(s): Stefan Chmiela, Alexandre Tkatchenko, Huziel E. Sauceda, Igor Poltavsky, Kristof T. Schütt, Klaus-Robert Müller Published in: Science Advances, Issue 3/5, 2017, Page(s) e1603015, ISSN 2375-2548 Publisher: American Association for the Advancement of Science DOI: 10.1126/sciadv.1603015 Long-Range Repulsion Between Spatially Confined van der Waals Dimers Author(s): Mainak Sadhukhan, Alexandre Tkatchenko Published in: Physical Review Letters, Issue 118/21, 2017, ISSN 0031-9007 Publisher: American Physical Society DOI: 10.1103/PhysRevLett.118.210402 Sadhukhan and Tkatchenko Reply: Author(s): Mainak Sadhukhan, Alexandre Tkatchenko Published in: Physical Review Letters, Issue 120/25, 2018, ISSN 0031-9007 Publisher: American Physical Society DOI: 10.1103/PhysRevLett.120.258902 Towards exact molecular dynamics simulations with machine-learned force fields Author(s): Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller, Alexandre Tkatchenko Published in: Nature Communications, Issue 9/1, 2018, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-018-06169-2 SchNet – A deep learning architecture for molecules and materials Author(s): K. T. Schütt, H. E. Sauceda, P.-J. Kindermans, A. Tkatchenko, K.-R. Müller Published in: The Journal of Chemical Physics, Issue 148/24, 2018, Page(s) 241722, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/1.5019779 Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding Author(s): Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J. Maurer, Alexandre Tkatchenko Published in: The Journal of Physical Chemistry Letters, Issue 9/2, 2018, Page(s) 399-405, ISSN 1948-7185 Publisher: American Chemical Society DOI: 10.1021/acs.jpclett.7b03234 Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius Author(s): Dmitry V. Fedorov, Mainak Sadhukhan, Martin Stöhr, Alexandre Tkatchenko Published in: Physical Review Letters, Issue 121/18, 2018, ISSN 0031-9007 Publisher: American Physical Society DOI: 10.1103/PhysRevLett.121.183401 Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces Author(s): Huziel E. Sauceda, Stefan Chmiela, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko Published in: The Journal of Chemical Physics, Issue 150/11, 2019, Page(s) 114102, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/1.5078687 sGDML: Constructing accurate and data efficient molecular force fields using machine learning Author(s): Stefan Chmiela, Huziel E. Sauceda, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko Published in: Computer Physics Communications, Issue 240, 2019, Page(s) 38-45, ISSN 0010-4655 Publisher: Elsevier BV DOI: 10.1016/j.cpc.2019.02.007 Understanding non-covalent interactions in larger molecular complexes from first principles Author(s): Yasmine S. Al-Hamdani, Alexandre Tkatchenko Published in: The Journal of Chemical Physics, Issue 150/1, 2019, Page(s) 010901, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/1.5075487 Reliable and practical computational description of molecular crystal polymorphs Author(s): Johannes Hoja, Hsin-Yu Ko, Marcus A. Neumann, Roberto Car, Robert A. DiStasio, Alexandre Tkatchenko Published in: Science Advances, Issue 5/1, 2019, Page(s) eaau3338, ISSN 2375-2548 Publisher: AAAS DOI: 10.1126/sciadv.aau3338 SchNetPack: A Deep Learning Toolbox For Atomistic Systems Author(s): K. T. Schütt, P. Kessel, M. Gastegger, K. A. Nicoli, A. Tkatchenko, K.-R. Müller Published in: Journal of Chemical Theory and Computation, Issue 15/1, 2018, Page(s) 448-455, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.8b00908 Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions Author(s): Martin Stöhr, Alexandre Tkatchenko Published in: Science Advances, Issue 5/12, 2019, Page(s) eaax0024, ISSN 2375-2548 Publisher: AAAS DOI: 10.1126/sciadv.aax0024 Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning Author(s): Tristan Bereau, Robert A. DiStasio, Alexandre Tkatchenko, O. Anatole von Lilienfeld Published in: The Journal of Chemical Physics, Issue 148/24, 2018, Page(s) 241706, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/1.5009502 Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions Author(s): Jan Hermann, Alexandre Tkatchenko Published in: Journal of Chemical Theory and Computation, Issue 14/3, 2018, Page(s) 1361-1369, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.7b01172 Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature Author(s): Prashanth S. Venkataram, Jan Hermann, Teerit J. Vongkovit, Alexandre Tkatchenko, Alejandro W. Rodriguez Published in: Science Advances, Issue 5/11, 2019, Page(s) eaaw0456, ISSN 2375-2548 Publisher: American Association for the Advancement of Science DOI: 10.1126/sciadv.aaw0456 Exploring Chemical Compound Space with Quantum-Based Machine Learning Author(s): O. Anatole von Lilienfeld, Klaus-Robert Müller, Alexandre Tkatchenko Published in: Nat Rev Chem, Issue 23973358, 2020, ISSN 2397-3358 Publisher: Nature Portfolio DOI: 10.1038/s41570-020-0189-9 Machine learning for molecular simulation Author(s): Frank Noé, Alexandre Tkatchenko, Klaus-Robert Müller, Cecilia Clementi Published in: Annual Review of Physical Chemistry, Issue 15451593, 2020, ISSN 1545-1593 Publisher: Annual Reviews DOI: 10.1146/annurev-physchem-042018-052331 DFTB+, a software package for efficient approximate density functional theory based atomistic simulations Author(s): B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Published in: The Journal of Chemical Physics, Issue 152/12, 2020, Page(s) 124101, ISSN 0021-9606 Publisher: American Institute of Physics DOI: 10.1063/1.5143190 Theory and practice of modeling van der Waals interactions in electronic-structure calculations Author(s): Martin Stöhr, Troy Van Voorhisb and Alexandre Tkatchenko Published in: Chemical Society Reviews, Issue 03060012, 2019, ISSN 0306-0012 Publisher: Royal Society of Chemistry DOI: 10.1039/c9cs00060g Interactions between large molecules pose a puzzle for reference quantum mechanical methods Author(s): Yasmine S. Al-Hamdani, Péter R. Nagy, Andrea Zen, Dennis Barton, Mihály Kállay, Jan Gerit Brandenburg & Alexandre Tkatchenko Published in: Nat. Commun., Issue 20411723, 2021, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-021-24119-3 i-PI 2.0: A universal force engine for advanced molecular simulations Author(s): Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemysław Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Rich Published in: Computer Physics Communications, Issue 236, 2019, Page(s) 214-223, ISSN 0010-4655 Publisher: Elsevier BV DOI: 10.1016/j.cpc.2018.09.020 Advances in Density-Functional Calculations for Materials Modeling Author(s): Reinhard J. Maurer, Christoph Freysoldt, Anthony M. Reilly, Jan Gerit Brandenburg, Oliver T. Hofmann, Torbjörn Björkman, Sébastien Lebègue, and Alexandre Tkatchenko Published in: Annual Review of Materials Research, Issue 15317331, 2019, ISSN 1531-7331 Publisher: Annual Reviews, Inc. DOI: 10.1146/annurev-matsci-070218-010143 From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates Author(s): Hauseux, P., Nguyen, TT., Ambrosetti, A,Saleme Ruiz, K., Bordas, S., Tkatchenko, A. Published in: Nature Communications, Issue 20411723, 2020, ISSN 2041-1723 Publisher: Nature Publishing Group DOI: 10.1038/s41467-020-15480-w Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics Author(s): Mohammad Reza Karimpour; Dmitry V. Fedorov; Alexandre Tkatchenko Published in: J. Phys. Chem. Lett., Issue 19487185, 2022, ISSN 1948-7185 Publisher: American Chemical Society DOI: 10.1021/acs.jpclett.1c04222 Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in Molecules Author(s): Wiktor Pronobis, Alexandre Tkatchenko, Klaus-Robert Müller Published in: Journal of Chemical Theory and Computation, Issue 14/6, 2018, Page(s) 2991-3003, ISSN 1549-9618 Publisher: American Chemical Society DOI: 10.1021/acs.jctc.8b00110 Fine-Structure Constant Connects Electronic Polarizability and Geometric van-der-Waals Radius of Atoms Author(s): Alexandre Tkatchenko, Dmitry V. Fedorov, and Matteo Gori Published in: Journal of Physical Chemistry Letters, Issue 19487185, 2021, ISSN 1948-7185 Publisher: American Chemical Society DOI: 10.1021/acs.jpclett.1c02461 Other (7) Anisotropic van der Waals Dispersion Forces in Polymers: Structural Symmetry Breaking Leads to Enhanced Conformational Search Author(s): Mario Galante, Alexandre Tkatchenko Published in: 2021 Publisher: arxiv.org DOI: 10.48550/arxiv.2110.06646 Second Quantization Approach to Many-Body Dispersion Interactions Author(s): Matteo Gori, Philip Kurian, Alexandre Tkatchenko Published in: arxiv, 2022 Publisher: arxiv.org DOI: 10.48550/arxiv.2205.11549 Direct Measurement of Nonadditive van der Waals Forces From Graphene Nanostacks Author(s): Alexandre Tkatchenko, Pavlo Gordiichuk, Alberto Ambrosetti, Michael Strano Published in: Issue 26935015, 2022, ISSN 2693-5015 Publisher: Research Square DOI: 10.21203/rs.3.rs-1155685/v1 Accurate global machine learning force fields for molecules with hundreds of atoms Author(s): Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller Published in: arxiv, 2022 Publisher: arxiv.org DOI: 10.48550/arxiv.2209.14865 Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations Author(s): Oliver T. Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Alexandre Tkatchenko, Klaus-Robert Müller Published in: arxiv, 2022 Publisher: arxiv.org DOI: 10.48550/arxiv.2205.08306 "Quantum Mechanics Enables ""Freedom of Design"" in Molecular Property Space" Author(s): Leonardo Medrano Sandonas, Johannes Hoja, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., and Alexandre Tkatchenko Published in: 2021 Publisher: ChemRxiv DOI: 10.26434/chemrxiv-2021-q9rc2 Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large Molecules Author(s): Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, Igor Poltavsky, Alexandre Tkatchenko Published in: arxiv, 2022 Publisher: arxiv.org DOI: 10.48550/arxiv.2209.03985 Monographic books (1) Machine Learning Meets Quantum Physics Author(s): KT Schütt, S Chmiela, OA von Lilienfeld, A Tkatchenko, K Tsuda, KR Müller Published in: Lecture Notes in Physics, Issue 16166361, 2020, ISSN 1616-6361 Publisher: Springer Nature Book chapters (4) van der Waals Interactions in Material Modelling Author(s): Jan Hermann, Alexandre Tkatchenko Published in: Handbook of Materials Modeling - Methods: Theory and Modeling, 2018, Page(s) 1-33, ISBN 978-3-319-42913-7 Publisher: Springer International Publishing DOI: 10.1007/978-3-319-42913-7_6-1 Construction of Machine Learned Force Fields with Quantum Chemical Accuracy: Applications and Chemical Insights Author(s): Huziel E. Sauceda, Stefan Chmiela, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko Published in: Lecture Notes in Physics, 2020, ISBN 978-3-030-40245-7 Publisher: Springer DOI: 10.1007/978-3-030-40245-7_14 Quantum-Chemical Insights from Interpretable Atomistic Neural Networks Author(s): Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller Published in: Explainable AI: Interpreting, Explaining and Visualizing Deep Learning, Issue 11700, 2019, Page(s) 311-330, ISBN 978-3-030-28953-9 Publisher: Springer International Publishing DOI: 10.1007/978-3-030-28954-6_17 Learning representations of molecules and materials with atomistic neural networks Author(s): Kristof T. Schütt, Alexandre Tkatchenko, Klaus-Robert Müller Published in: 2018 Publisher: Springer DOI: 10.1007/978-3-030-40245-7_11 Searching for OpenAIRE data... There was an error trying to search data from OpenAIRE No results available
