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BEGIN:VEVENT
DTSTAMP:20261009T133558Z
DTSTART;VALUE=DATE-TIME:20261012T130000
DTEND;VALUE=DATE-TIME:20261012T140000
SUMMARY:WCPM\, Elizaveta Suturina\, Bath
TZID:Europe/London
UID:20261012-8ac672c4a0c1ee7a01a0c37ab94604e2@warwick.ac.uk
CREATED:20261008T083555Z
DESCRIPTION:Networking Lunch: The Pit Stop\, room next to IMC 004 \, from
  12:30pm - 1pm. Title: SimpNMR - a tool for ab initio-assisted analysis 
 of NMR data of paramagnetic metal complexes in solution Abstract: NMR sp
 ectra of paramagnetic metal complexes are hard to interpret. Unpaired el
 ectrons cause large shifts\, broad lines and strong temperature dependen
 ce\, effects that are not accounted for in conventional NMR analysis too
 ls developed for diamagnetic molecules. Extracting the electronic-struct
 ure information these spectra contain means combining experiment with ab
  initio calculations\, and that workflow is currently fragmented\, manua
 l and largely limited to specialists. I will present SimpNMR [1]\, a Pyt
 hon package that builds ab initio outputs directly into paramagnetic NMR
  (pNMR) analysis. It predicts 1D spectra (e.g. ¹H\, ¹³C)\, assigns exper
 imental peaks\, and fits magnetic susceptibility tensors and correlation
  times. With variable-temperature data\, it extracts spin-Hamiltonian pa
 rameters from solution pNMR\, including the g-tensor and\, in some cases
 \, the D-tensor\, which are usually accessible only via EPR or SQUID mag
 netometry. 1. https://simpnmr.org/. SimpNMR\, ChemRxiv (2026)\, https://
 doi.org/10.26434/chemrxiv.15001463/v1 Bio: Dr Elizaveta Suturina is a Se
 nior Lecturer in the Department of Chemistry at the University of Bath a
 nd a member of the Institute of Sustainability and Climate Change. Her r
 esearch combines quantum chemistry and spin dynamics theory to understan
 d the magnetic and optical properties of metal complexes\, with a partic
 ular focus on paramagnetic molecules. She works on a range of interdisci
 plinary projects\, including the development of next-generation MRI cont
 rast agents\, theoretical methods for paramagnetic NMR in structural bio
 logy\, and the design and modelling of molecular magnets. Her research a
 ims to uncover how the structure of metal complexes influences their mag
 netic behaviour\, helping to advance applications in imaging\, biomolecu
 lar characterisation\, and functional magnetic materials. Research inter
 ests: molecular magnetism\, lanthanide chemistry\, magnetic anisotropy\,
  EPR and NMR spectroscopy\, quantum chemistry\, spin dynamics\, and MRI 
 contrast agents.
LOCATION:IMC 004
CATEGORIES:WCPM
LAST-MODIFIED:20261008T083555Z
ORGANIZER;CN=Jin Kang:
END:VEVENT
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