Efficient machine learning approach for accurate free-energy profiles and kinetic rates
Author:
Affiliation:
1. Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie
2. Sorbonne Université
3. Italian Institute of Technology
Funder
Grand Équipement National De Calcul Intensif
Sorbonne Université
Publisher
American Physical Society (APS)
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevE.110.L033301/fulltext
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1. Thermodynamics of diamond formation from hydrocarbon mixtures in planets
2. Synthesis of RNA Nucleotides in Plausible Prebiotic Conditions from ab Initio Computer Simulations
3. Strategies for the exploration of free energy landscapes: Unity in diversity and challenges ahead
4. Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
5. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
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