A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00227
Abstract: Aiming at completing the sets of FCI-quality transition energies that we recently developed (J. Chem. Theory Comput. 14 (2018) 4360-4379, ibid. 15 (2019) 1939-1956, and ibid. 16 (2020) 1711-1741), we provide, in the present contribution,… read more here.
Keywords: states highly; strategy excited; highly accurate; mountaineering strategy ... See more keywords
Modulation of iron spin states in highly distorted iron(III)porphyrin: H-bonding interactions and implications for the hemoproteins
Sign Up to like & getrecommendations! Published in 2023 at "Dalton Transactions"
DOI: 10.1039/d3dt00846k
Abstract: A family of five- and six-coordinated Fe-porphyrins has been reported here which enable us to scrutinize the effects of non-covalent interactions on the out-of-plane displacement of iron and their spin-states... read more here.
Keywords: states highly; iron; spin states; modulation iron ... See more keywords