An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
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چکیده
منابع مشابه
An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densi...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
سال: 2016
ISSN: 2052-5206
DOI: 10.1107/s2052520616007708