Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gasâphase structures of organic molecules
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26947
Abstract: Finding global and local minima on the potential energy surface is a key task for most studies in computational chemistry. Having a set of possible conformations for chemical structures and their corresponding energies, one can… read more here.
Keywords: global geometry; tree parzen; geometry optimization; chemistry ... See more keywords