Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation-Reference-Cited by-同舟云学术

Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation

Published:2020-11 Issue: Volume:523 Page:112785
ISSN:0378-3812
Container-title:Fluid Phase Equilibria
language:en
Short-container-title:Fluid Phase Equilibria

Author:

Rahbari Ahmadreza^ORCID,Josephson Tyler R.,Sun Yangzesheng,Moultos Othonas A.^ORCID,Dubbeldam David^ORCID,Siepmann J. Ilja^ORCID,Vlugt Thijs J.H.^ORCID

Funder

U.S. Department of Energy

Minnesota Supercomputing Institute, University of Minnesota

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy,General Chemical Engineering

Reference60 articles.

1. Chemical, Biochemical, and Engineering Thermodynamics;Sandler,2006

2. Fundamentals of Engineering Thermodynamics;Moran,2006

3. How to apply the Kirkwood–Buff theory to individual species in salt solutions;Schnell;Chem. Phys. Lett,2013

4. Introduction to Chemical Engineering Thermodynamics;Smith,2005

5. Partial molar properties from molecular simulation using multiple linear regression;Josephson;Mol. Phys.,2019

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