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Journal Articles Journal of Chemical Theory and Computation Year : 2021

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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Dates and versions

hal-03366324 , version 1 (05-10-2021)

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Iurii Chubak, Laura Scalfi, Antoine Carof, Benjamin Rotenberg. NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors. Journal of Chemical Theory and Computation, 2021, 17 (10), pp.6006-6017. ⟨10.1021/acs.jctc.1c00690⟩. ⟨hal-03366324⟩
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