NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors
Abstract
The nuclear magnetic resonance (NMR) relaxation of quadrupolar nuclei is governed by the electric field gradient (EFG) fluctuations at their position. In classical molecular dynamics (MD), the electron cloud contribution to the EFG can be included via the Sternheimer approximation, in which the full EFG at the nucleus that can be computed using quantum density functional theory (DFT) is considered to be propor
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Chemical Sciences
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Chubak et al. - 2021 - NMR Relaxation Rates of Quadrupolar Aqueous Ions f.pdf (9.79 Mo)
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