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Atoms in Molecules from Alchemical Perturbation Density Functional Theory

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author von Rudorff Guido Falk, von Lilienfeld O. Anatole,
Project Sampling chemical space with alchemical perturbation theory
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Original article (peer-reviewed)

Journal The Journal of Physical Chemistry B
Volume (Issue) 123(47)
Page(s) 10073 - 10082
Title of proceedings The Journal of Physical Chemistry B
DOI 10.1021/acs.jpcb.9b07799

Open Access

URL https://arxiv.org/abs/1907.06677
Type of Open Access Repository (Green Open Access)

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