Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study-Reference-Cited by-同舟云学术

Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study

Published:2017-01-09 Issue:2 Volume:13 Page:825-834
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Moustafa Sabry G.¹,Schultz Andrew J.¹,Kofke David A.¹^ORCID

Affiliation:

1. Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200, United States

Funder

Division of Chemistry

University at Buffalo

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01082

Reference35 articles.

1. Solid-Fluid Equilibrium: Insights from Simple Molecular Models

2. Springer Series in Chemical Physics;Chipot C.,2007

3. Kofke, D. A.; Frenkel, D.InHandbook of Materials Modeling: Methods;Yip, S., Ed.Springer Netherlands:Dordrecht, 2005; pp683–705.

4. Free-Energy Calculations in Materials Research

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