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Molecular Sophe
The new approach to Pulse & CW EPR Simulations
The upcoming release of Molecular Sophe provides the next level in research-grade simulations based on an approach new to the EPR world. A project is started to define the sample, i.e. the molecule (or the molecules) of interest: With a few mouse clicks (or through input of a coordinate file) a central ion is created along with bonds building up the molecule. The magnetic interaction can then be turned on or off graphically and its parameters defined. Following this set up procedure, a multitude of virtual EPR experiments can be applied to the virtual sample.
Molecular Sophe not only offers simulations for CW-EPR spectra and energy road maps. It also provides a graphical user-interface for high-level FT-EPR simulations based on Floquet theory and the newly invented mosaic misorientation line width model. A selection of virtual experiments which also take finite pulse lengths into account comprises:
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- HYSCORE simulation with tau-suppression
- HYSCORE simulation with nuclear quadrupole interaction
