Molecular simulations and density functional theory calculations of bromine in clathrate hydrate phases

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  1. National Research Council Canada. Security and Disruptive Technologies
Journal titleJournal of Chemical Physics
Article number44501
SubjectChemical bonds; Chlorine; Density functional theory; Distribution functions; Hydrates; Hydration; Iodine; Molecular dynamics; Molecules; Quantum chemistry; Van der Waals forces; X ray diffraction; Autocorrelation functions; Electrostatic potentials; Molecular dynamics simulations; Non-bonding interactions; Non-covalent interaction; Quantum chemical calculations; Radial distribution functions; X-ray diffraction studies; Bromine
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PublisherAIP Publishing
Peer reviewedYes
NPARC number21277499
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Record identifierf4028a6a-2b40-4d77-b774-1d0e8e181acb
Record created2016-03-09
Record modified2017-03-23
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