Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments

Comprehensive Quantum Framework for Describing Retarded and Non-Retarded Molecular Interactions in External Electric Fields

Autores: Karimpour, Mohammad Reza; Fedorov, Dmitry V.; Tkatchenko, Alexandre
Publicado en: PHYSICAL REVIEW RESEARCH, Edición 26431564, 2022, Página(s) 013011, ISSN 2643-1564
Editor: APS
DOI: 10.48550/arxiv.2103.16410

Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials

Autores: Martin Stöhr, Mainak Sadhukhan, Yasmine S. Al-Hamdani, Jan Hermann & Alexandre Tkatchenko
Publicado en: Nature communications, Edición 20411723, 2021, ISSN 2041-1723
Editor: 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

Autores: Hermann, Jan and Tkatchenko, Alexandre
Publicado en: Phys. Rev. Lett., Edición 10797114, 2020, ISSN 1079-7114
Editor: APS
DOI: 10.1103/physrevlett.124.146401

Colossal Enhancement of Atomic Force Response in van der Waals Materials Arising from Many-Body Electronic Correlations

Autores: Paul Hauseux, Alberto Ambrosetti, Stéphane P. A. Bordas, Alexandre Tkatchenko
Publicado en: Phys. Rev. Lett., Edición 10797114, 2022, ISSN 1079-7114
Editor: APS
DOI: 10.1103/physrevlett.128.106101

Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

Autores: Huziel E. Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, Klaus-Robert Müller & Alexandre Tkatchenko
Publicado en: Nature communications, Edición 20411723, 2021, ISSN 2041-1723
Editor: 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

Autores: Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr. & Alexandre Tkatchenko
Publicado en: Scientific Data, Edición 20524463, 2021, ISSN 2052-4463
Editor: Nature Portfolio
DOI: 10.1038/s41597-021-00812-2

Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning

Autores: Gregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, and Alexandre Tkatchenko
Publicado en: J. Chem. Phys., Edición 00219606, 2021, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0035530

BIGDML—Towards accurate quantum machine learning force fields for materials.

Autores: Huziel E. Sauceda, Luis E. Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko
Publicado en: Nat Commun, Edición 20411723, 2022, ISSN 2041-1723
Editor: 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

Autores: Alberto Ambrosetti, Paolo Umari, Pier Luigi Silvestrelli, Joshua Elliott & Alexandre Tkatchenko
Publicado en: Nature communications, Edición 20411723, 2022, ISSN 2041-1723
Editor: 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

Autores: Martin StöhrMartin Stöhr, Leonardo Medrano Sandonas, and Alexandre Tkatchenko
Publicado en: J. Phys. Chem. Lett., Edición 19487185, 2020, ISSN 1948-7185
Editor: 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

Autores: Friedrich MaassFriedrich Maass, Mohsen Ajdari, Fairoja Cheenicode Kabeer, Maximilian Vogtland, Alexandre Tkatchenko, and Petra Tegeder
Publicado en: J. Phys. Chem. Lett., Edición 19487185, 2019, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.9b00265

Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems

Autores: Péter Szabó; Szabolcs Góger; Jorge Charry; Mohammad Reza Karimpour; Dmitry V. Fedorov; Alexandre Tkatchenko
Publicado en: PHYSICAL REVIEW LETTERS, Edición 10797114, 2022, ISSN 1079-7114
Editor: APS
DOI: 10.1103/physrevlett.128.070602

Quantum-mechanical force balance between multipolar dispersion and Pauli repulsion in atomic van der Waals dimers

Autores: Ornella Vaccarelli, Dmitry V. Fedorov, Martin Stöhr, Alexandre Tkatchenko
Publicado en: Physical Review Research, Edición 3/3, 2021, ISSN 2643-1564
Editor: APS
DOI: 10.1103/physrevresearch.3.033181

Challenges for Machine Learning Force Fields in Reproducing Potential Energy Surfaces of Flexible Molecules

Autores: Valentin Vassilev-Galindo, Gregory Fonseca, Igor Poltavsky, Alexandre Tkatchenko
Publicado en: J. Chem. Phys., Edición 00219606, 2021, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0038516

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

Autores: John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus-Robert Müller, and Alexandre Tkatchenko
Publicado en: Chem. Rev., Edición 00092665, 2021, ISSN 0009-2665
Editor: American Chemical Society
DOI: 10.1021/acs.chemrev.1c00107

Machine Learning Force Fields

Autores: Oliver T Unke, Stefan Chmiela, Huziel E Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Publicado en: Chemical Reviews, Edición 15206890, 2021, ISSN 1520-6890
Editor: ACS
DOI: 10.1021/acs.chemrev.0c01111

Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts

Autores: Wei Liu, Yingda Jiang, Karl-Heinz Dostert, Casey P. O’Brien, Wiebke Riedel, Aditya Savara, Swetlana Schauermann, Alexandre Tkatchenko
Publicado en: Science Advances, Edición 3/7, 2017, Página(s) e1700939, ISSN 2375-2548
Editor: American Association for the Advancement of Science
DOI: 10.1126/sciadv.1700939

Tailoring van der Waals dispersion interactions with external electric charges

Autores: Andrii Kleshchonok, Alexandre Tkatchenko
Publicado en: Nature Communications, Edición 9/1, 2018, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-018-05407-x

Performance of various density-functional approximations for cohesive properties of 64 bulk solids

Autores: Guo-Xu Zhang, Anthony M Reilly, Alexandre Tkatchenko, Matthias Scheffler
Publicado en: New Journal of Physics, Edición 20/6, 2018, Página(s) 063020, ISSN 1367-2630
Editor: Institute of Physics Publishing
DOI: 10.1088/1367-2630/aac7f0

Machine learning of accurate energy-conserving molecular force fields

Autores: Stefan Chmiela, Alexandre Tkatchenko, Huziel E. Sauceda, Igor Poltavsky, Kristof T. Schütt, Klaus-Robert Müller
Publicado en: Science Advances, Edición 3/5, 2017, Página(s) e1603015, ISSN 2375-2548
Editor: American Association for the Advancement of Science
DOI: 10.1126/sciadv.1603015

Long-Range Repulsion Between Spatially Confined van der Waals Dimers

Autores: Mainak Sadhukhan, Alexandre Tkatchenko
Publicado en: Physical Review Letters, Edición 118/21, 2017, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/PhysRevLett.118.210402

Sadhukhan and Tkatchenko Reply:

Autores: Mainak Sadhukhan, Alexandre Tkatchenko
Publicado en: Physical Review Letters, Edición 120/25, 2018, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/PhysRevLett.120.258902

Towards exact molecular dynamics simulations with machine-learned force fields

Autores: Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller, Alexandre Tkatchenko
Publicado en: Nature Communications, Edición 9/1, 2018, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-018-06169-2

SchNet – A deep learning architecture for molecules and materials

Autores: K. T. Schütt, H. E. Sauceda, P.-J. Kindermans, A. Tkatchenko, K.-R. Müller
Publicado en: The Journal of Chemical Physics, Edición 148/24, 2018, Página(s) 241722, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5019779

Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding

Autores: Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J. Maurer, Alexandre Tkatchenko
Publicado en: The Journal of Physical Chemistry Letters, Edición 9/2, 2018, Página(s) 399-405, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.7b03234

Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius

Autores: Dmitry V. Fedorov, Mainak Sadhukhan, Martin Stöhr, Alexandre Tkatchenko
Publicado en: Physical Review Letters, Edición 121/18, 2018, ISSN 0031-9007
Editor: 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

Autores: Huziel E. Sauceda, Stefan Chmiela, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
Publicado en: The Journal of Chemical Physics, Edición 150/11, 2019, Página(s) 114102, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5078687

sGDML: Constructing accurate and data efficient molecular force fields using machine learning

Autores: Stefan Chmiela, Huziel E. Sauceda, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
Publicado en: Computer Physics Communications, Edición 240, 2019, Página(s) 38-45, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2019.02.007

Understanding non-covalent interactions in larger molecular complexes from first principles

Autores: Yasmine S. Al-Hamdani, Alexandre Tkatchenko
Publicado en: The Journal of Chemical Physics, Edición 150/1, 2019, Página(s) 010901, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5075487

Reliable and practical computational description of molecular crystal polymorphs

Autores: Johannes Hoja, Hsin-Yu Ko, Marcus A. Neumann, Roberto Car, Robert A. DiStasio, Alexandre Tkatchenko
Publicado en: Science Advances, Edición 5/1, 2019, Página(s) eaau3338, ISSN 2375-2548
Editor: AAAS
DOI: 10.1126/sciadv.aau3338

SchNetPack: A Deep Learning Toolbox For Atomistic Systems

Autores: K. T. Schütt, P. Kessel, M. Gastegger, K. A. Nicoli, A. Tkatchenko, K.-R. Müller
Publicado en: Journal of Chemical Theory and Computation, Edición 15/1, 2018, Página(s) 448-455, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.8b00908

Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions

Autores: Martin Stöhr, Alexandre Tkatchenko
Publicado en: Science Advances, Edición 5/12, 2019, Página(s) eaax0024, ISSN 2375-2548
Editor: AAAS
DOI: 10.1126/sciadv.aax0024

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

Autores: Tristan Bereau, Robert A. DiStasio, Alexandre Tkatchenko, O. Anatole von Lilienfeld
Publicado en: The Journal of Chemical Physics, Edición 148/24, 2018, Página(s) 241706, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5009502

Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions

Autores: Jan Hermann, Alexandre Tkatchenko
Publicado en: Journal of Chemical Theory and Computation, Edición 14/3, 2018, Página(s) 1361-1369, ISSN 1549-9618
Editor: 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

Autores: Prashanth S. Venkataram, Jan Hermann, Teerit J. Vongkovit, Alexandre Tkatchenko, Alejandro W. Rodriguez
Publicado en: Science Advances, Edición 5/11, 2019, Página(s) eaaw0456, ISSN 2375-2548
Editor: American Association for the Advancement of Science
DOI: 10.1126/sciadv.aaw0456

Exploring Chemical Compound Space with Quantum-Based Machine Learning

Autores: O. Anatole von Lilienfeld, Klaus-Robert Müller, Alexandre Tkatchenko
Publicado en: Nat Rev Chem, Edición 23973358, 2020, ISSN 2397-3358
Editor: Nature Portfolio
DOI: 10.1038/s41570-020-0189-9

Machine learning for molecular simulation

Autores: Frank Noé, Alexandre Tkatchenko, Klaus-Robert Müller, Cecilia Clementi
Publicado en: Annual Review of Physical Chemistry, Edición 15451593, 2020, ISSN 1545-1593
Editor: Annual Reviews
DOI: 10.1146/annurev-physchem-042018-052331

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Autores: 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.
Publicado en: The Journal of Chemical Physics, Edición 152/12, 2020, Página(s) 124101, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5143190

Theory and practice of modeling van der Waals interactions in electronic-structure calculations

Autores: Martin Stöhr, Troy Van Voorhisb and Alexandre Tkatchenko
Publicado en: Chemical Society Reviews, Edición 03060012, 2019, ISSN 0306-0012
Editor: Royal Society of Chemistry
DOI: 10.1039/c9cs00060g

Interactions between large molecules pose a puzzle for reference quantum mechanical methods

Autores: Yasmine S. Al-Hamdani, Péter R. Nagy, Andrea Zen, Dennis Barton, Mihály Kállay, Jan Gerit Brandenburg & Alexandre Tkatchenko
Publicado en: Nat. Commun., Edición 20411723, 2021, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-021-24119-3

i-PI 2.0: A universal force engine for advanced molecular simulations

Autores: 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
Publicado en: Computer Physics Communications, Edición 236, 2019, Página(s) 214-223, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2018.09.020

Advances in Density-Functional Calculations for Materials Modeling

Autores: Reinhard J. Maurer, Christoph Freysoldt, Anthony M. Reilly, Jan Gerit Brandenburg, Oliver T. Hofmann, Torbjörn Björkman, Sébastien Lebègue, and Alexandre Tkatchenko
Publicado en: Annual Review of Materials Research, Edición 15317331, 2019, ISSN 1531-7331
Editor: Annual Reviews, Inc.
DOI: 10.1146/annurev-matsci-070218-010143

From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates

Autores: Hauseux, P., Nguyen, TT., Ambrosetti, A,Saleme Ruiz, K., Bordas, S., Tkatchenko, A.
Publicado en: Nature Communications, Edición 20411723, 2020, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-020-15480-w

Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics

Autores: Mohammad Reza Karimpour; Dmitry V. Fedorov; Alexandre Tkatchenko
Publicado en: J. Phys. Chem. Lett., Edición 19487185, 2022, ISSN 1948-7185
Editor: 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

Autores: Wiktor Pronobis, Alexandre Tkatchenko, Klaus-Robert Müller
Publicado en: Journal of Chemical Theory and Computation, Edición 14/6, 2018, Página(s) 2991-3003, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.8b00110

Fine-Structure Constant Connects Electronic Polarizability and Geometric van-der-Waals Radius of Atoms

Autores: Alexandre Tkatchenko, Dmitry V. Fedorov, and Matteo Gori
Publicado en: Journal of Physical Chemistry Letters, Edición 19487185, 2021, ISSN 1948-7185
Editor: 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

Autores: Mario Galante, Alexandre Tkatchenko
Publicado en: 2021
Editor: arxiv.org
DOI: 10.48550/arxiv.2110.06646

Second Quantization Approach to Many-Body Dispersion Interactions

Autores: Matteo Gori, Philip Kurian, Alexandre Tkatchenko
Publicado en: arxiv, 2022
Editor: arxiv.org
DOI: 10.48550/arxiv.2205.11549

Direct Measurement of Nonadditive van der Waals Forces From Graphene Nanostacks

Autores: Alexandre Tkatchenko, Pavlo Gordiichuk, Alberto Ambrosetti, Michael Strano
Publicado en: Edición 26935015, 2022, ISSN 2693-5015
Editor: Research Square
DOI: 10.21203/rs.3.rs-1155685/v1

Accurate global machine learning force fields for molecules with hundreds of atoms

Autores: Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Publicado en: arxiv, 2022
Editor: arxiv.org
DOI: 10.48550/arxiv.2209.14865

Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations

Autores: 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
Publicado en: arxiv, 2022
Editor: arxiv.org
DOI: 10.48550/arxiv.2205.08306

"Quantum Mechanics Enables ""Freedom of Design"" in Molecular Property Space"

Autores: Leonardo Medrano Sandonas, Johannes Hoja, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., and Alexandre Tkatchenko
Publicado en: 2021
Editor: ChemRxiv
DOI: 10.26434/chemrxiv-2021-q9rc2

Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large Molecules

Autores: Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, Igor Poltavsky, Alexandre Tkatchenko
Publicado en: arxiv, 2022
Editor: arxiv.org
DOI: 10.48550/arxiv.2209.03985

Machine Learning Meets Quantum Physics

Autores: KT Schütt, S Chmiela, OA von Lilienfeld, A Tkatchenko, K Tsuda, KR Müller
Publicado en: Lecture Notes in Physics, Edición 16166361, 2020, ISSN 1616-6361
Editor: Springer Nature

van der Waals Interactions in Material Modelling

Autores: Jan Hermann, Alexandre Tkatchenko
Publicado en: Handbook of Materials Modeling - Methods: Theory and Modeling, 2018, Página(s) 1-33, ISBN 978-3-319-42913-7
Editor: 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

Autores: Huziel E. Sauceda, Stefan Chmiela, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
Publicado en: Lecture Notes in Physics, 2020, ISBN 978-3-030-40245-7
Editor: Springer
DOI: 10.1007/978-3-030-40245-7_14

Quantum-Chemical Insights from Interpretable Atomistic Neural Networks

Autores: Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller
Publicado en: Explainable AI: Interpreting, Explaining and Visualizing Deep Learning, Edición 11700, 2019, Página(s) 311-330, ISBN 978-3-030-28953-9
Editor: Springer International Publishing
DOI: 10.1007/978-3-030-28954-6_17

Learning representations of molecules and materials with atomistic neural networks

Autores: Kristof T. Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Publicado en: 2018
Editor: Springer
DOI: 10.1007/978-3-030-40245-7_11

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