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• W2083916035 abstract "The ability of certain organic molecules to form multiple crystal structures, known as polymorphism, has important ramifications for pharmaceuticals and high energy materials. Here, we introduce an efficient molecular dynamics method for rapidly identifying and thermodynamically ranking polymorphs. The new method employs high temperature and adiabatic decoupling to the simulation cell parameters in order to sample the Gibbs free energy of the polymorphs. Polymorphism in solid benzene is revisited, and a resolution to a long-standing controversy concerning the benzene II structure is proposed." @default.
• W2083916035 created "2016-06-24" @default.
• W2083916035 creator A5068215051 @default.
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• W2083916035 date "2011-06-29" @default.
• W2083916035 modified "2023-10-13" @default.
• W2083916035 title "Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy" @default.
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• W2083916035 doi "https://doi.org/10.1103/physrevlett.107.015701" @default.
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• W2083916035 hasPublicationYear "2011" @default.
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