Free Energy of Classical Molecular Crystals by Thermodynamic Integration from a Harmonic Reference
Author:
Affiliation:
1. Department of Physical Chemistry, University of Chemistry and Technology, Technická 5, 166 28 Praha 6, Czech Republic
Funder
Grantov? Agentura Cesk? Republiky
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00674
Reference39 articles.
1. Melting Transition and Communal Entropy for Hard Spheres
2. External Vibrations in Complex Crystals
3. Effects of Finite Size and Proton Disorder on Lattice-Dynamics Estimates of the Free Energy of Clathrate Hydrates
4. Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study
5. Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature
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