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Alexandre Tkatchenko

University of Luxembourg
Max Planck Society

386

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Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations.

2022 CoRR
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Quantum-Mechanical Force Balance Between Multipolar Dispersion and Pauli Repulsion in Atomic van der Waals Dimers.

2021 arXiv: Chemical Physics
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Accurate many-body repulsive potentials for density-functional tight binding from deep tensor neural networks

2021 Bulletin of the American Physical Society
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Machine Learning Force Fields: Recent Advances and Remaining Challenges.

2021 Journal of Physical Chemistry Letters
- Igor Poltavsky
- Alexandre Tkatchenko
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Flexible Molecules Need More Flexible Machine Learning Force Fields

2021 Bulletin of the American Physical Society
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Second Quantization of Many-Body Dispersion Formalism: Towards Efficient Quantum Modeling of Million-Atom Systems in Complex Environments

2021 Bulletin of the American Physical Society
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Improving Molecular Force Fields Across Configurational Space by Combining Supervised and Unsupervised Machine Learning

2021 arXiv: Chemical Physics
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Interactions between large molecules pose a puzzle for reference quantum mechanical methods

2021 Nature Communications
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Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space

2021 ChemRxiv
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Comprehensive Quantum Framework for Describing Retarded and Non-Retarded Molecular Interactions in External Electric Fields.

2021 arXiv: Chemical Physics
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