Cryst. Growth Des. 2019, 19, 12, 7132–7137
期刊：Crystal Growth and Design
作者：Yuriy Abramov et al.
時(shí)間：2019-10-17

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…