First principles calculation of inhomogeneous broadening in solid-state cw-EPRspectroscopy
Abstract
We present a scheme for the first-principles calculation of
* Corresponding authors
a Dahlem Center for Complex Quantum Systems (DCCQS), Physics Department, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany
b Johannes Gutenberg University Mainz, Institute of Physical Chemistry and Center for Computational Sciences, Staudinger Weg 7, D-55128 Mainz, Germany
c The Max Planck Institute for Polymer Research (MPIP), Ackermannweg 10, 55128 Mainz, Germany
d
Institute of Chemistry, Martin Luther University Halle-Wittenberg, Von-Danckelmann-Platz 4, 06120 Halle (Saale), Germany
E-mail:
daniel.sebastiani@chemie.uni-halle.de
We present a scheme for the first-principles calculation of
H. Elgabarty, M. Wolff, A. Glaubitz, D. Hinderberger and D. Sebastiani, Phys. Chem. Chem. Phys., 2013, 15, 16082 DOI: 10.1039/C3CP51938D
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