Tunnelling in cyclocarbenes: An application of Semiclassical Transition State Theory in reduced dimensions
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.136783
Abstract: Abstract Methods to calculate rates of chemical reactions ab initio, in reduced dimensions, using Semiclassical Transition State Theory have recently been formulated. Here we further develop its application to unimolecular reactions where the choice of… read more here.
Keywords: transition state; state theory; reduced dimensions; semiclassical transition ... See more keywords
Orbital Order Melting at Reduced Dimensions.
Sign Up to like & getrecommendations! Published in 2022 at "Nano letters"
DOI: 10.1021/acs.nanolett.1c04117
Abstract: The orbital degree of freedom, strongly coupled with the lattice and spin, is an important factor when designing correlated functions. Whether the long-range orbital order is stable at reduced dimensions and, if not, what the… read more here.
Keywords: orbital order; reduced dimensions; order; thickness ... See more keywords