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Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments

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Publications

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, 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, 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., 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., 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, 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, 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., 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, 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, 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., 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., 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, 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, 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., 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., 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 00219606, 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, 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., 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, 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, 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, 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., 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, 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, 19487185, 2021, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.1c02461

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: 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

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, 16166361, 2020, ISSN 1616-6361
Publisher: Springer Nature

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, 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