Relative energies without electronic perturbations via alchemical integral transform

Simon León Krug; Guido Falk von Rudorff; O. Anatole von Lilienfeld

doi:10.1063/5.0111511

Relative energies without electronic perturbations via alchemical integral transform

Simon León Krug
, Guido Falk von Rudorff
, O. Anatole von Lilienfeld (Corresponding author)

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	164109
Number of pages	6
Journal	Journal of Chemical Physics
Volume	157
Issue number	16
Early online date	26 Oct 2022
DOIs	https://doi.org/10.1063/5.0111511
Publication status	Published - 28 Oct 2022

Austrian Fields of Science 2012

103006 Chemical physics

Keywords

PREDICTIONS

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10.1063/5.0111511

https://arxiv.org/abs/2203.13794Licence: CC BY 4.0

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author = "Krug, \{Simon Le{\'o}n\} and \{von Rudorff\}, \{Guido Falk\} and \{von Lilienfeld\}, \{O. Anatole\}",

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AU - Krug, Simon León

AU - von Rudorff, Guido Falk

AU - von Lilienfeld, O. Anatole

PY - 2022/10/28

Y1 - 2022/10/28

KW - PREDICTIONS

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DO - 10.1063/5.0111511

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VL - 157

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 16

M1 - 164109

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Relative energies without electronic perturbations via alchemical integral transform

Austrian Fields of Science 2012

Keywords

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QML: Quantum Machine Learning: Chemical Reactions with Unprecedented Speed and Accuracy

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Relative energies without electronic perturbations via alchemical integral transform

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

Fingerprint

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QML: Quantum Machine Learning: Chemical Reactions with Unprecedented Speed and Accuracy

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