Extending numerical simulations in SIMPSON: Electron paramagnetic resonance, dynamic nuclear polarisation, propagator splitting, pulse transients, and quadrupolar cross terms

Journal of Magnetic Resonance Open · Published 2026-05-05 · DOI 10.1016/j.jmro.2026.100218

Free full text

Authors being retrieved — see the publisher record. https://doi.org/10.1016/j.jmro.2026.100218

Abstract

Aimed at the simulation, design, and interpretation of advanced pulse experiments crossing the boundaries between nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR), including the rapidly emerging, hybrid discipline of pulsed dynamic nuclear polarisation (DNP), we present a host of novel features in the widely used SIMPSON software package addressing these aspects. Along with this come new features for advanced pulse sequence evaluation in terms of propagator splitting, high-order spin operator cross terms, and pulse phase transients. These fundamental new tools are introduced in a C++-based next generation of the SIMPSON software, which improves calculations speed in some aspects, is better prepared for further developments, and facilitates easier community contributions to the open-source software package.

Abstract from DOAJ. Public domain (CC0 1.0).

Read the article at the publisher →

Publication details

Year
2026

Related articles