Conformational Sampling for Transition State Searches on a Computational Budget.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00081
Abstract: Transition state searches are the basis for computationally characterizing reaction mechanisms, making them a pivotal tool in myriad chemical applications. Nevertheless, common search algorithms are sensitive to reaction conformations, and the conformational spaces of even… read more here.
Keywords: conformational sampling; transition state; reaction; state searches ... See more keywords