Molecular dynamics simulation of halogen bonding in Cl2, BrCl, and mixed Cl2/Br2 clathrate hydrates

From National Research Council Canada

DOIResolve DOI: http://doi.org/10.1139/cjc-2014-0593
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Name affiliation
  1. National Research Council Canada. Security and Disruptive Technologies
TypeArticle
Journal titleCanadian Journal of Chemistry
ISSN0008-4042
Volume93
Issue8
Pages864873; # of pages: 10
SubjectBromine; Chemical bonds; Chlorine; Crystal structure; Distribution functions; Hydration; Lattice constants; Molecular dynamics; Molecules; Oxygen; Quantum chemistry; Single crystals; Van der Waals forces; X ray diffraction; Clathrate hydrate; Electrostatic potentials; Halogen bonding; Molecular dynamics simulations; Quantum chemical computations; Radial distribution functions; Single crystal x-ray diffraction; Van der Waals radius; Hydrates
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PublisherCanadian Science Publishing
LanguageEnglish
Peer reviewedYes
NPARC number21277410
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Record created2016-03-09
Record modified2016-05-09
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