Tuning colour in multi-component complexes: Molecular disorder as a design tool
نویسندگان
چکیده
منابع مشابه
Well-tempered metadynamics as a tool for characterizing multi-component, crystalline molecular machines.
The well-tempered, smoothly converging form of the metadynamics algorithm has been implemented in classical molecular dynamics simulations and used to obtain an estimate of the free energy surface explored by the molecular rotations in the plastic crystal, octafluoronaphthalene. The biased simulations explore the full energy surface extremely efficiently, more than 4 orders of magnitude faster ...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2014
ISSN: 2053-2733
DOI: 10.1107/s205327331408992x