Predicting second virial coefficients of organic and inorganic compounds using Gaussian process regression-Reference-Cited by-同舟云学术

Predicting second virial coefficients of organic and inorganic compounds using Gaussian process regression

Published:2021 Issue:4 Volume:23 Page:2891-2898
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cretu Miruna T.¹²³⁴⁵^ORCID,Pérez-Ríos Jesús⁵⁶⁷^ORCID

Affiliation:

1. Department of Chemistry

2. Imperial College London

3. London SW7 2AZ

4. UK

5. Fritz-Haber-Institut der Max-Planck-Gesellschaft

6. 14195 Berlin

7. Germany

Abstract

Intuitive and accessible molecular features are used to predict the temperature-dependent second virial coefficient of organic and inorganic compounds with Gaussian process regression.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05509C

Reference37 articles.

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