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

Autori: Karimpour, Mohammad Reza; Fedorov, Dmitry V.; Tkatchenko, Alexandre
Pubblicato in: PHYSICAL REVIEW RESEARCH, Numero 26431564, 2022, Pagina/e 013011, ISSN 2643-1564
Editore: APS
DOI: 10.48550/arxiv.2103.16410

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

Autori: Martin Stöhr, Mainak Sadhukhan, Yasmine S. Al-Hamdani, Jan Hermann & Alexandre Tkatchenko
Pubblicato in: Nature communications, Numero 20411723, 2021, ISSN 2041-1723
Editore: 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

Autori: Hermann, Jan and Tkatchenko, Alexandre
Pubblicato in: Phys. Rev. Lett., Numero 10797114, 2020, ISSN 1079-7114
Editore: APS
DOI: 10.1103/physrevlett.124.146401

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

Autori: Paul Hauseux, Alberto Ambrosetti, Stéphane P. A. Bordas, Alexandre Tkatchenko
Pubblicato in: Phys. Rev. Lett., Numero 10797114, 2022, ISSN 1079-7114
Editore: APS
DOI: 10.1103/physrevlett.128.106101

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

Autori: Huziel E. Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, Klaus-Robert Müller & Alexandre Tkatchenko
Pubblicato in: Nature communications, Numero 20411723, 2021, ISSN 2041-1723
Editore: 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

Autori: Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr. & Alexandre Tkatchenko
Pubblicato in: Scientific Data, Numero 20524463, 2021, ISSN 2052-4463
Editore: Nature Portfolio
DOI: 10.1038/s41597-021-00812-2

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

Autori: Gregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, and Alexandre Tkatchenko
Pubblicato in: J. Chem. Phys., Numero 00219606, 2021, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0035530

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

Autori: Huziel E. Sauceda, Luis E. Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko
Pubblicato in: Nat Commun, Numero 20411723, 2022, ISSN 2041-1723
Editore: 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

Autori: Alberto Ambrosetti, Paolo Umari, Pier Luigi Silvestrelli, Joshua Elliott & Alexandre Tkatchenko
Pubblicato in: Nature communications, Numero 20411723, 2022, ISSN 2041-1723
Editore: 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

Autori: Martin StöhrMartin Stöhr, Leonardo Medrano Sandonas, and Alexandre Tkatchenko
Pubblicato in: J. Phys. Chem. Lett., Numero 19487185, 2020, ISSN 1948-7185
Editore: 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

Autori: Friedrich MaassFriedrich Maass, Mohsen Ajdari, Fairoja Cheenicode Kabeer, Maximilian Vogtland, Alexandre Tkatchenko, and Petra Tegeder
Pubblicato in: J. Phys. Chem. Lett., Numero 19487185, 2019, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.9b00265

Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems

Autori: Péter Szabó; Szabolcs Góger; Jorge Charry; Mohammad Reza Karimpour; Dmitry V. Fedorov; Alexandre Tkatchenko
Pubblicato in: PHYSICAL REVIEW LETTERS, Numero 10797114, 2022, ISSN 1079-7114
Editore: APS
DOI: 10.1103/physrevlett.128.070602

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

Autori: Ornella Vaccarelli, Dmitry V. Fedorov, Martin Stöhr, Alexandre Tkatchenko
Pubblicato in: Physical Review Research, Numero 3/3, 2021, ISSN 2643-1564
Editore: APS
DOI: 10.1103/physrevresearch.3.033181

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

Autori: Valentin Vassilev-Galindo, Gregory Fonseca, Igor Poltavsky, Alexandre Tkatchenko
Pubblicato in: J. Chem. Phys., Numero 00219606, 2021, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0038516

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

Autori: John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus-Robert Müller, and Alexandre Tkatchenko
Pubblicato in: Chem. Rev., Numero 00092665, 2021, ISSN 0009-2665
Editore: American Chemical Society
DOI: 10.1021/acs.chemrev.1c00107

Machine Learning Force Fields

Autori: Oliver T Unke, Stefan Chmiela, Huziel E Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Pubblicato in: Chemical Reviews, Numero 15206890, 2021, ISSN 1520-6890
Editore: ACS
DOI: 10.1021/acs.chemrev.0c01111

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

Autori: Wei Liu, Yingda Jiang, Karl-Heinz Dostert, Casey P. O’Brien, Wiebke Riedel, Aditya Savara, Swetlana Schauermann, Alexandre Tkatchenko
Pubblicato in: Science Advances, Numero 3/7, 2017, Pagina/e e1700939, ISSN 2375-2548
Editore: American Association for the Advancement of Science
DOI: 10.1126/sciadv.1700939

Tailoring van der Waals dispersion interactions with external electric charges

Autori: Andrii Kleshchonok, Alexandre Tkatchenko
Pubblicato in: Nature Communications, Numero 9/1, 2018, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-018-05407-x

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

Autori: Guo-Xu Zhang, Anthony M Reilly, Alexandre Tkatchenko, Matthias Scheffler
Pubblicato in: New Journal of Physics, Numero 20/6, 2018, Pagina/e 063020, ISSN 1367-2630
Editore: Institute of Physics Publishing
DOI: 10.1088/1367-2630/aac7f0

Machine learning of accurate energy-conserving molecular force fields

Autori: Stefan Chmiela, Alexandre Tkatchenko, Huziel E. Sauceda, Igor Poltavsky, Kristof T. Schütt, Klaus-Robert Müller
Pubblicato in: Science Advances, Numero 3/5, 2017, Pagina/e e1603015, ISSN 2375-2548
Editore: American Association for the Advancement of Science
DOI: 10.1126/sciadv.1603015

Long-Range Repulsion Between Spatially Confined van der Waals Dimers

Autori: Mainak Sadhukhan, Alexandre Tkatchenko
Pubblicato in: Physical Review Letters, Numero 118/21, 2017, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/PhysRevLett.118.210402

Sadhukhan and Tkatchenko Reply:

Autori: Mainak Sadhukhan, Alexandre Tkatchenko
Pubblicato in: Physical Review Letters, Numero 120/25, 2018, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/PhysRevLett.120.258902

Towards exact molecular dynamics simulations with machine-learned force fields

Autori: Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller, Alexandre Tkatchenko
Pubblicato in: Nature Communications, Numero 9/1, 2018, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-018-06169-2

SchNet – A deep learning architecture for molecules and materials

Autori: K. T. Schütt, H. E. Sauceda, P.-J. Kindermans, A. Tkatchenko, K.-R. Müller
Pubblicato in: The Journal of Chemical Physics, Numero 148/24, 2018, Pagina/e 241722, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5019779

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

Autori: Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J. Maurer, Alexandre Tkatchenko
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 9/2, 2018, Pagina/e 399-405, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.7b03234

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

Autori: Dmitry V. Fedorov, Mainak Sadhukhan, Martin Stöhr, Alexandre Tkatchenko
Pubblicato in: Physical Review Letters, Numero 121/18, 2018, ISSN 0031-9007
Editore: 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

Autori: Huziel E. Sauceda, Stefan Chmiela, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
Pubblicato in: The Journal of Chemical Physics, Numero 150/11, 2019, Pagina/e 114102, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5078687

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

Autori: Stefan Chmiela, Huziel E. Sauceda, Igor Poltavsky, Klaus-Robert Müller, Alexandre Tkatchenko
Pubblicato in: Computer Physics Communications, Numero 240, 2019, Pagina/e 38-45, ISSN 0010-4655
Editore: Elsevier BV
DOI: 10.1016/j.cpc.2019.02.007

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

Autori: Yasmine S. Al-Hamdani, Alexandre Tkatchenko
Pubblicato in: The Journal of Chemical Physics, Numero 150/1, 2019, Pagina/e 010901, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5075487

Reliable and practical computational description of molecular crystal polymorphs

Autori: Johannes Hoja, Hsin-Yu Ko, Marcus A. Neumann, Roberto Car, Robert A. DiStasio, Alexandre Tkatchenko
Pubblicato in: Science Advances, Numero 5/1, 2019, Pagina/e eaau3338, ISSN 2375-2548
Editore: AAAS
DOI: 10.1126/sciadv.aau3338

SchNetPack: A Deep Learning Toolbox For Atomistic Systems

Autori: K. T. Schütt, P. Kessel, M. Gastegger, K. A. Nicoli, A. Tkatchenko, K.-R. Müller
Pubblicato in: Journal of Chemical Theory and Computation, Numero 15/1, 2018, Pagina/e 448-455, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.8b00908

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

Autori: Martin Stöhr, Alexandre Tkatchenko
Pubblicato in: Science Advances, Numero 5/12, 2019, Pagina/e eaax0024, ISSN 2375-2548
Editore: AAAS
DOI: 10.1126/sciadv.aax0024

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

Autori: Tristan Bereau, Robert A. DiStasio, Alexandre Tkatchenko, O. Anatole von Lilienfeld
Pubblicato in: The Journal of Chemical Physics, Numero 148/24, 2018, Pagina/e 241706, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5009502

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

Autori: Jan Hermann, Alexandre Tkatchenko
Pubblicato in: Journal of Chemical Theory and Computation, Numero 14/3, 2018, Pagina/e 1361-1369, ISSN 1549-9618
Editore: 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

Autori: Prashanth S. Venkataram, Jan Hermann, Teerit J. Vongkovit, Alexandre Tkatchenko, Alejandro W. Rodriguez
Pubblicato in: Science Advances, Numero 5/11, 2019, Pagina/e eaaw0456, ISSN 2375-2548
Editore: American Association for the Advancement of Science
DOI: 10.1126/sciadv.aaw0456

Exploring Chemical Compound Space with Quantum-Based Machine Learning

Autori: O. Anatole von Lilienfeld, Klaus-Robert Müller, Alexandre Tkatchenko
Pubblicato in: Nat Rev Chem, Numero 23973358, 2020, ISSN 2397-3358
Editore: Nature Portfolio
DOI: 10.1038/s41570-020-0189-9

Machine learning for molecular simulation

Autori: Frank Noé, Alexandre Tkatchenko, Klaus-Robert Müller, Cecilia Clementi
Pubblicato in: Annual Review of Physical Chemistry, Numero 15451593, 2020, ISSN 1545-1593
Editore: Annual Reviews
DOI: 10.1146/annurev-physchem-042018-052331

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

Autori: 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.
Pubblicato in: The Journal of Chemical Physics, Numero 152/12, 2020, Pagina/e 124101, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5143190

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

Autori: Martin Stöhr, Troy Van Voorhisb and Alexandre Tkatchenko
Pubblicato in: Chemical Society Reviews, Numero 03060012, 2019, ISSN 0306-0012
Editore: Royal Society of Chemistry
DOI: 10.1039/c9cs00060g

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

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

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

Autori: 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
Pubblicato in: Computer Physics Communications, Numero 236, 2019, Pagina/e 214-223, ISSN 0010-4655
Editore: Elsevier BV
DOI: 10.1016/j.cpc.2018.09.020

Advances in Density-Functional Calculations for Materials Modeling

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

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

Autori: Hauseux, P., Nguyen, TT., Ambrosetti, A,Saleme Ruiz, K., Bordas, S., Tkatchenko, A.
Pubblicato in: Nature Communications, Numero 20411723, 2020, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-020-15480-w

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

Autori: Mohammad Reza Karimpour; Dmitry V. Fedorov; Alexandre Tkatchenko
Pubblicato in: J. Phys. Chem. Lett., Numero 19487185, 2022, ISSN 1948-7185
Editore: 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

Autori: Wiktor Pronobis, Alexandre Tkatchenko, Klaus-Robert Müller
Pubblicato in: Journal of Chemical Theory and Computation, Numero 14/6, 2018, Pagina/e 2991-3003, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.8b00110

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

Autori: Alexandre Tkatchenko, Dmitry V. Fedorov, and Matteo Gori
Pubblicato in: Journal of Physical Chemistry Letters, Numero 19487185, 2021, ISSN 1948-7185
Editore: 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

Autori: Mario Galante, Alexandre Tkatchenko
Pubblicato in: 2021
Editore: arxiv.org
DOI: 10.48550/arxiv.2110.06646

Second Quantization Approach to Many-Body Dispersion Interactions

Autori: Matteo Gori, Philip Kurian, Alexandre Tkatchenko
Pubblicato in: arxiv, 2022
Editore: arxiv.org
DOI: 10.48550/arxiv.2205.11549

Direct Measurement of Nonadditive van der Waals Forces From Graphene Nanostacks

Autori: Alexandre Tkatchenko, Pavlo Gordiichuk, Alberto Ambrosetti, Michael Strano
Pubblicato in: Numero 26935015, 2022, ISSN 2693-5015
Editore: Research Square
DOI: 10.21203/rs.3.rs-1155685/v1

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

Autori: Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Pubblicato in: arxiv, 2022
Editore: arxiv.org
DOI: 10.48550/arxiv.2209.14865

Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations

Autori: 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
Pubblicato in: arxiv, 2022
Editore: arxiv.org
DOI: 10.48550/arxiv.2205.08306

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

Autori: Leonardo Medrano Sandonas, Johannes Hoja, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., and Alexandre Tkatchenko
Pubblicato in: 2021
Editore: ChemRxiv
DOI: 10.26434/chemrxiv-2021-q9rc2

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

Autori: Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, Igor Poltavsky, Alexandre Tkatchenko
Pubblicato in: arxiv, 2022
Editore: arxiv.org
DOI: 10.48550/arxiv.2209.03985

Machine Learning Meets Quantum Physics

Autori: KT Schütt, S Chmiela, OA von Lilienfeld, A Tkatchenko, K Tsuda, KR Müller
Pubblicato in: Lecture Notes in Physics, Numero 16166361, 2020, ISSN 1616-6361
Editore: Springer Nature

van der Waals Interactions in Material Modelling

Autori: Jan Hermann, Alexandre Tkatchenko
Pubblicato in: Handbook of Materials Modeling - Methods: Theory and Modeling, 2018, Pagina/e 1-33, ISBN 978-3-319-42913-7
Editore: 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

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

Quantum-Chemical Insights from Interpretable Atomistic Neural Networks

Autori: Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller
Pubblicato in: Explainable AI: Interpreting, Explaining and Visualizing Deep Learning, Numero 11700, 2019, Pagina/e 311-330, ISBN 978-3-030-28953-9
Editore: Springer International Publishing
DOI: 10.1007/978-3-030-28954-6_17

Learning representations of molecules and materials with atomistic neural networks

Autori: Kristof T. Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Pubblicato in: 2018
Editore: Springer
DOI: 10.1007/978-3-030-40245-7_11

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