A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydrates
Sign Up to like & getrecommendations! Published in 2022 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2204414119
Abstract: Significance The problem of predicting molecular crystalline hydrates through crystal structure prediction (CSP) is a significant challenge due to the range of possible stoichiometric and nonstoichiometric water contents and the large number of degrees of… read more here.
Keywords: crystalline hydrates; molecular crystalline; prediction; data driven ... See more keywords