Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 16, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4932591
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Funding
- Centre for Doctoral Training on Theory and Simulation of Materials at Imperial College - Engineering and Physical Sciences Research Council [EP/G036888/1]
- Engineering and Physical Sciences Research Council [EP/K503381/1] Funding Source: researchfish
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We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C-60. Potentials generated from this approach exhibit a strong temperature dependence and produce excellent agreement with benchmark fully atomistic molecular dynamics simulations. Parameter sets for analytical fits to this potential are provided at four different temperatures. (C) 2015 AIP Publishing LLC.
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