Solid-Form Transition Temperature Prediction from a Virtual Polymorph Screening: A Reality Check
Cryst. Growth Des. 2019, 19, 12, 7132–7137
The focus of this study is an estimation of uncertainty of solid-form transition temperature (Ttr) prediction based on modern virtual polymorph screening calculations. That was done through error propagation, utilizing estimated uncertainties of the relative free energy predictions at 0 K as well as of finite-temperature contribution to the polymorphic relative free energy…
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