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
Modeling of the electronic excited states in high-temperature flows
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DOI: 10.1063/5.0215853
Abstract: This article introduces a novel model for describing the electronic excited states in the direct simulation Monte Carlo (DSMC) technique. The model involves the coupling the vibrational and electronic modes of molecular species, enabling each… read more here.
Keywords: temperature; electronic excited; model; excited states ... See more keywords