Extending numerical simulations in SIMPSON: Electron paramagnetic resonance, dynamic nuclear polarisation, propagator splitting, pulse transients, and quadrupolar cross terms
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arXiv
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| Auteurs principaux: | , , , , , , |
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| Format: | Preprint |
| Publié: |
2026
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| _version_ | 1866914335173902336 |
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| author | Goodwin, David L. Carvalho, Jose P. Nielsen, Anders B. Wili, Nino Vosegaard, Thomas Tosner, Zdenek Nielsen, Niels Chr. |
| author_facet | Goodwin, David L. Carvalho, Jose P. Nielsen, Anders B. Wili, Nino Vosegaard, Thomas Tosner, Zdenek Nielsen, Niels Chr. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_15793 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Extending numerical simulations in SIMPSON: Electron paramagnetic resonance, dynamic nuclear polarisation, propagator splitting, pulse transients, and quadrupolar cross terms Goodwin, David L. Carvalho, Jose P. Nielsen, Anders B. Wili, Nino Vosegaard, Thomas Tosner, Zdenek Nielsen, Niels Chr. Chemical Physics 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. |
| title | Extending numerical simulations in SIMPSON: Electron paramagnetic resonance, dynamic nuclear polarisation, propagator splitting, pulse transients, and quadrupolar cross terms |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2602.15793 |