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DTSTART;TZID=Atlantic/Azores:20260709T140000
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DTSTAMP:20260521T103334Z
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UID:37435-1783605600-1783609200@www.psdi.ac.uk
SUMMARY:Webinar: From Project to Platform: New Resources on PSDI – Session 4
DESCRIPTION:Registration link: https://us06web.zoom.us/webinar/register/WN_ws-354zrRTGV6faNNmEUxg \nPSDI is pleased to launch a new webinar series entitled “From Project to Platform: New Resources on PSDI”. This series aims to showcase the high-quality tools and resources developed through the funding call 2025\, introduce them to a broader community\, and foster engagement with relevant user groups.   \n			\n			\n				\n				\n				\n				\n			\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				\n			\n			\n				\n				\n				\n				\n			\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				Abstract\n			\n			\n				\n				\n				\n				\n			\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				SimpNMR – a Tool for Ab initio-assisted analysis of NMR data of paramagnetic metal complexes in solution\n			\n				\n				\n				\n				\n				Challenge\n			\n				\n				\n				\n				\n				\n\n\nNMR spectra of paramagnetic metal complexes in solution are notoriously difficult to interpret\, as unpaired electrons produce large chemical shifts\, broadened lineshapes\, and temperature-dependent behaviour that standard diamagnetic analysis tools cannot handle.\nExtracting meaningful electronic structure information (magnetic susceptibility tensors\, correlation times\, spin-Hamiltonian parameters) from pNMR data requires combining experimental spectra with ab initio calculations\, a workflow that today remains fragmented\, manual\, and inaccessible to many researchers.\n\n\n\n			\n				\n				\n				\n				\n				Approach\n			\n				\n				\n				\n				\n				\n\n\nSimpNMR is a Python package that streamlines pNMR analysis by directly incorporating outputs of ab initio calculations.\nIt provides an end-to-end workflow for paramagnetic complexes in solution\, including:\n\nprediction of 1D NMR spectra (e.g. 1H\, 13C)\nassignment of experimental peaks to molecular sites\nfitting of the magnetic susceptibility tensor and correlation times to experimental pNMR data\n\n\nWith variable-temperature experiments\, SimpNMR extracts spin-Hamiltonian parameters such as the g-tensor\, and in certain cases the D-tensor\, directly from solution pNMR data\, information typically accessible only from EPR or SQUID magnetometry.\n\n\n\n			\n				\n				\n				\n				\n				Innovation\n			\n				\n				\n				\n				\n				\n\n\nSimpNMR transforms pNMR analysis from a bespoke\, expert-only procedure into a reproducible\, scriptable Python workflow that bridges computational and experimental chemistry.\nSimpNMR_DB\, a curated companion database\, stores the input data required for SimpNMR analysis\, enabling:\n\nreuse and benchmarking of ab initio inputs across complexes\nreproducible\, shareable analysis pipelines\naccelerated discovery by lowering the barrier to quantitative pNMR interpretation\n\n\nTogether\, SimpNMR and SimpNMR_DB open up solution pNMR as a practical route to electronic-structure parameters of paramagnetic metal complexes.\n\n\n\n			\n			\n				\n				\n				\n				\n			\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				Bio\n			\n			\n				\n				\n				\n				\n			\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				\n			\n			\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				Dr Elizaveta A. Suturina (University of Bath) is a senior lecturer in Computational Chemistry at the University of Bath. Her research combines computational and experimental approaches to reveal key structural modifications that enhance magnetic properties in cobalt(II) complexes.She currently leads a project developing a Python toolkit for ab initio-assisted analysis of paramagnetic NMR of metal complexes\, which has inspired further research extending these approaches across different chemical systems. \n			\n			\n				\n				\n				\n				\n			\n				\n				\n				\n				\n				\n				\n			\n				\n				\n				\n				\n			\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				\n				Register for this webinar\nRegister for this webinar directly through zoom:https://us06web.zoom.us/webinar/register/WN_ws-354zrRTGV6faNNmEUxg \n			\n				\n				\n				\n				\n				The PSDI team looks forward to seeing you at the webinar\, if you have any questions you can always get in contact with us.
URL:https://www.psdi.ac.uk/event/new-resources-4/
LOCATION:Online\, Virtual Event\, Online
CATEGORIES:Webinar
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