Effects of perturbation order and basis set on alchemical predictions-Reference-Cited by-同舟云学术

Effects of perturbation order and basis set on alchemical predictions

Published:2020-10-14 Issue:14 Volume:153 Page:144118
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Domenichini Giorgio¹^ORCID,von Rudorff Guido Falk¹^ORCID,von Lilienfeld O. Anatole¹^ORCID

Affiliation:

1. Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, 4056 Basel, Switzerland

Funder

European Research Council

Schweizerischer Nationalfonds Zur Förderung der Wissenschaftlichen Forschung

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0023590

Reference60 articles.

1. Chemical space

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3. First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

4. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

5. Quantum Machine Learning in Chemical Compound Space

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