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

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  1. National Research Council of Canada. Security and Disruptive Technologies
FormatText, Article
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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NPARC number21277410
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Record identifier72be8dad-e68d-43bb-bc3a-068d15d344e6
Record created2016-03-09
Record modified2020-04-22
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