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An optimized intermolecular force field for hydrogen bonded organic molecular crystals using atomic multipole electrostatics

Edward O Pyzer-Knapp, Hugh PG Thompson, Graeme M Day

OAI: oai:www.repository.cam.ac.uk:1810/256400 • DOI: 10.17863/CAM.343

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Abstract

crystal structure prediction Electrostatics lattice energy multipoles polarization