A computational approach for modeling electronic circular dichroism of solvated chromophores
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27001
Abstract: The present study consists in a novel computational protocol to model the UV‐circular dichroism spectra of solvated species. It makes use of quantum‐chemical calculations on a series of conformations of a flexible chromophore or on… read more here.
Keywords: modeling electronic; computational approach; approach modeling; electronic circular ... See more keywords
Modeling the electronic states and magnetic properties derived from the f1 configuration in lanthanocene and actinocene compounds.
Sign Up to like & getrecommendations! Published in 2017 at "Dalton transactions"
DOI: 10.1039/c7dt00111h
Abstract: The electronic structure and magnetic properties of a series of Kramers ions with f1 configuration in axial symmetry have been analyzed with a combination of theoretical methods: ab initio relativistic wavefunction methods as well as… read more here.
Keywords: states magnetic; magnetic properties; properties derived; modeling electronic ... See more keywords