Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model.
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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