Configuration-Sampling-Based Surrogate Models for Rapid Parameterization of Non-Bonded Interactions-Reference-Cited by-同舟云学术

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Configuration-Sampling-Based Surrogate Models for Rapid Parameterization of Non-Bonded Interactions

Published:2018-05-04 Issue:6 Volume:14 Page:3144-3162
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Messerly Richard A.¹^ORCID,Razavi S. Mostafa²,Shirts Michael R.³

Affiliation:

1. Thermodynamics Research Center, National Institute of Standards and Technology, Boulder, Colorado 80305, United States

2. Department of Chemical and Biomolecular Engineering, The University of Akron, Akron, Ohio 44325, United States

3. Department of Chemical and Biological Engineering, University of Colorado, Boulder, Colorado 80309, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00223

Reference52 articles.

1. Mie Potentials for Phase Equilibria Calculations: Application to Alkanes and Perfluoroalkanes

2. Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes

3. On the simulation of vapor–liquid equilibria for alkanes

4. Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibrium Calculations: n-Alkanes and n-Olefins

5. Transferable potentials for phase equilibria. Improved united-atom description of ethane and ethylene

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