This review sets out to understand the reactivity of diradicals and how that may differ from
monoradicals. In the first part of the review, we delineate the electronic structure of a …

The graphical unitary group approach has been applied in an efficient implementation of a
general multireference configuration interaction (MRCI) method for use with small active …

We prove that Mayer's recent proposition [I. Mayer, Chem. Phys. Lett. 437 (2007) 284] to
consider the singular-value decomposition of the CIS coefficient matrix of an excited state …

A series of C 60 fullerene derivatives containing a nitroxide group has been photoexcited by
short LASER pulses in the microwave cavity of a cw-EPR spectrometer. Strongly spin …

The electronic properties of thiophene oligomers nT, n 2–8 have been investigated in the
lowest excited triplet state. Theoretical calculations of the zero field splitting parameters and …

The motion of polarons, which serve as charge carriers in conjugated polymers, is of
fundamental importance for understanding transport properties of organic optoelectronic …

An electron paramagnetic resonance (EPR) study of 3, 4-fulleropyrrolidine-2-spiro-4′[2′,
2′, 6′, 6′-tetramethyl] piperidine-1′-oxyl (1) was performed on the photoexcited quartet …

Zero-field-splitting parameters D and E for the fullerene C60 in its Jahn-Teller distorted triplet
state were calculated and compared to recent experimental results. The E value vanishes …

We report on a calculation of the spin–spin interaction in the triplet state of the fullerenes
C60 and C70, starting from the experimentally determined spin-density distributions. The …

Electron-nuclear double resonance spectra at 95 GHz and electron-spin-echo envelope-
modulation spectra at 9.5 GHz are reported for a frozen solution of fully C 13 enriched C 60 …