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Simon Axelrod

Natural Quantum Monte Carlo Computation of Excited States

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Aug 31, 2023
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Learned Force Fields Are Ready For Ground State Catalyst Discovery

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Sep 26, 2022
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Thermal half-lives of azobenzene derivatives: virtual screening based on intersystem crossing using a machine learning potential

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Jul 26, 2022
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Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential

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Aug 10, 2021
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Molecular machine learning with conformer ensembles

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Dec 15, 2020
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GEOM: Energy-annotated molecular conformations for property prediction and molecular generation

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Jun 09, 2020
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Differentiable Molecular Simulations for Control and Learning

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Feb 27, 2020
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