Response properties of embedded molecules through the polarizable embedding model
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25717
Abstract: The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into the practical use… read more here.
Keywords: embedding model; polarizable embedding; properties embedded; model ... See more keywords
Corrected Polarizable Embedding: Improving the Induction Contribution to Perichromism for Linear Response Theory.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01033
Abstract: An extension of the polarizable embedding (PE) approach for the computation of perichromatic shifts within linear response theory, termed corrected PE, is presented. It covers the change in induction effects in addition to contributions from… read more here.
Keywords: response theory; response; linear response; polarizable embedding ... See more keywords
Polarizable Embedding for Excited-State Reactions: Dynamically Weighted Polarizable QM/MM.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00064
Abstract: Recent interest in polarizable embedding methods for electronic excited states has so far been focused on optical absorption and emission spectra calculations. To explore the suitability of these methods for excited-state reactions, we constructed a… read more here.
Keywords: excited state; weighted polarizable; dynamically weighted; polarizable embedding ... See more keywords