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Title: Development of a ReaxFF Potential for Carbon Condensed Phases and its Application to the Thermal Fragmentation of a Large Fullerene

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Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory; Journal Volume: 119; Journal Issue: 4; Related Information: FIRST partners with Oak Ridge National Laboratory (lead); Argonne National Laboratory; Drexel University; Georgia State University; Northwestern University; Pennsylvania State University; Suffolk University; Vanderbilt University; University of Virginia
American Chemical Society
Research Org:
Energy Frontier Research Centers (EFRC); Fluid Interface Reactions, Structures and Transport Center (FIRST)
Sponsoring Org:
USDOE SC Office of Basic Energy Sciences (SC-22)
Country of Publication:
United States
catalysis (heterogeneous), solar (fuels), energy storage (including batteries and capacitors), hydrogen and fuel cells, electrodes - solar, mechanical behavior, charge transport, materials and chemistry by design, synthesis (novel materials)