Conspectus The great diversity and richness of transition metal chemistry, such as the
features of an open d-shell, opened a way to numerous areas of scientific research and …

As natural organisms, microorganisms have many inherent limitations and shortcomings
making them unable to meet many requirements of commercial application. In general …

We present a new internally contracted multi-reference configuration interaction (MRCI)
method which, at the same time, efficiently handles large active orbital spaces, long …

A critical assessment of the OPBE functional is made for its performance for the geometries
and spin-states of iron complexes. In particular, we have examined its performance for the …

The introduction of mechanophores into polymers makes it possible to transduce
mechanical forces into chemical reactions that can be used to impart functions such as self …

Water splitting by artificial catalysts is a critical process in the production of hydrogen gas as
an alternative fuel. In this paper, we examine the essential role of theoretical calculations …

Spin-state energetics of transition metal complexes remain one of the most challenging
targets for electronic structure methods. Among single-reference wave function approaches …

Recent reports have shown that ferrocene displays an unexpected combination of force-free
stability and mechanochemical activity, as it acts as the preferred site of chain scission along …

We have performed a systematic investigation of the influence of the basis set on relative
spin-state energies for a number of iron compounds. In principle, with an infinitely large …

A new program for multilevel (QM/QM and/or QM/MM) approaches is presented that is able
to combine different computational descriptions for different regions in a transparent and …