Heteroatom-centered diradical (oid) s have been in the focus of molecular main group
chemistry for nearly 30 years. During this time, the diradical concept has evolved and the …

As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …

An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …

Aberrantly processed or mutant proteins misfold and assemble into a variety of soluble
oligomers and insoluble aggregates, a process that is associated with an increasing number …

Dioxygen binding and activation at metal centers are of major importance in a wide range of
catalytic and biological processes. Metal oxides and dioxygen complexes are potential …

Mass spectrometric analysis of the anionic products of interaction between bimetallic
palladium–copper tetrahydride anions, PdCuH4–, and carbon dioxide, CO2, in a reaction …

Looking backward at the beginning of the new millennium, dramatic progress in the scope
and the accuracy of quantum chemistry can be seen, particulary when current applications …

The development of reliable theoretical methods and the provision of efficient computer
programs for the investigation of optical spectra and photochemistry of large molecules in …

The cyclic alkyl (amino) carbene (cAAC:)-stabilized acyclic germylones (Me2-cAAC:) 2Ge (1)
and (Cy2-cAAC:) 2Ge (2) were prepared utilizing a one-pot synthesis of GeCl2 (dioxane) …

A compact algorithm is presented to obtain the two-electron integral derivative contribution
to MC SCF gradients that avoids the storage of the integral derivatives or the back …