XSophe – Sophe – XeprView and Molecular Sophe: computer simulation software suites for the analysis of continuous wave and pulsed EPR and ENDOR spectra

Hanson, Graeme R., Noble, Christopher J. and Benson, Simon (2013). XSophe – Sophe – XeprView and Molecular Sophe: computer simulation software suites for the analysis of continuous wave and pulsed EPR and ENDOR spectra. In Anders Lund and Masaru Shiotani (Ed.), EPR of free radicals in solids I: trends in methods and applications 2nd ed. (pp. 223-281) Heidelberg, Germany: Springer. doi:10.1007/978-94-007-4893-4_5

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Author Hanson, Graeme R.
Noble, Christopher J.
Benson, Simon
Title of chapter XSophe – Sophe – XeprView and Molecular Sophe: computer simulation software suites for the analysis of continuous wave and pulsed EPR and ENDOR spectra
Title of book EPR of free radicals in solids I: trends in methods and applications
Place of Publication Heidelberg, Germany
Publisher Springer
Publication Year 2013
Sub-type Research book chapter (original research)
DOI 10.1007/978-94-007-4893-4_5
Series Progress in Theoretical Chemistry and Physics
Edition 2nd
ISBN 9789400748927
9789400748934
ISSN 1567-7354
Editor Anders Lund
Masaru Shiotani
Chapter number 5
Start page 223
End page 281
Total pages 58
Total chapters 8
Collection year 2014
Language eng
Abstract/Summary Herein we provide a description of the XSophe-Sophe-XeprView and Molecular Sophe computer simulation software suites for the analysis of continuous wave (CW) and pulsed EPR spectra. While the XSophe-Sophe-XeprView computer simulation software suite employs a traditional structural approach through calculation of the spin Hamiltonian parameters which are then compared with other compounds or parameters obtained from computational chemistry calculations, Molecular Sophe utlizes an integrated molecular structure approach. Both computer simulation suites are completely general, employ matrix diagonalization, the mosaic misorientation linewidth model and provide additional tools (calculation of energy level diagrams, transition roadmaps and transition surfaces) aiding scientists in their analysis of complex CW or pulsed EPR spectra. Molecular Sophe enables the computer simulation of continuous wave and orientation selective pulsed EPR and electron nuclear double resonance (ENDOR) spectra. The molecular structure approach employed within Molecular Sophe, promises to revolutionize the 3-dimensional molecular (geometric and electronic) characterization of paramagnetic species using a combination of high resolution EPR spectroscopy and quantum chemistry calculations.
Q-Index Code BX
Q-Index Status Confirmed Code
Institutional Status UQ

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Created: Wed, 20 Mar 2013, 09:36:51 EST by Sandrine Ducrot on behalf of Centre for Advanced Imaging