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
Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00829
Abstract: We extend the polarizable density embedding (PDE) model to support the calculation of nuclear magnetic resonance (NMR) shielding constants using gauge-including atomic orbitals (GIAOs) within a density functional theory (DFT) framework. The PDE model divides… read more here.
Keywords: pde model; polarizable density; shielding constants; model ... See more keywords