High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants
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DOI: 10.1021/acs.jctc.1c01095
Abstract: In this work, we present a quantum mechanics/molecular mechanics (QM/MM) approach for the computation of solid-state nuclear magnetic resonance (SS-NMR) shielding constants (SCs) for molecular crystals. Besides applying standard-DFT functionals like GGAs (PBE), meta-GGAs (TPSS),… read more here.
Keywords: nmr shielding; solid state; shielding constants; electronic structure ... 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
Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b00965
Abstract: Full-protein nuclear magnetic resonance (NMR) shielding constants based on ab initio calculations are desirable, because they can assist in elucidating protein structures from NMR experiments. In this work, we present NMR shielding constants computed using… read more here.
Keywords: nuclear magnetic; theory; nmr shielding; shielding constants ... See more keywords
Four-Component Relativistic Calculations of NMR Shielding Constants of the Transition Metal Complexes—Part 2: Nitrogen-Coordinated Complexes of Cobalt
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DOI: 10.3390/ijms232113178
Abstract: Both four-component relativistic and nonrelativistic computations within the GIAO-DFT(PBE0) formalism have been carried out for 15N and 59Co NMR shielding constants and chemical shifts of a number of the nitrogen-coordinated complexes of cobalt. It was… read more here.
Keywords: four component; nmr shielding; chemical shifts; shielding constants ... See more keywords