Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures
Author:
Affiliation:
1. Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada
Funder
Natural Sciences and Engineering Research Council of Canada (NSERC)
Canada Foundation for Innovation (CFI)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4986915
Reference64 articles.
1. Practical Aspects of Free-Energy Calculations: A Review
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5. Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
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