Approximately one-half of all known protein crystal structures in the protein data bank (PDB)
contain metal ion cofactors, which play vital roles in charge neutralization, structure, and …

The spectroscopic and electrochemical properties of blue copper proteins are strikingly
different from those of inorganic copper complexes in aqueous solution. Over three decades …

A multiconfigurational self-consistent field method based on the concept of generalized
active space (GAS) is presented. GAS wave functions are obtained by defining an arbitrary …

Progress in the area of accurate quantum chemical treatments of systems containing
transition metals has been much faster during the past few years than anyone could have …

A wide variety of spectroscopic methods are now available that provide complimentary
insights into the electronic structures of transition-metal complexes. Combined with …

The recently developed second-order perturbation theory restricted active space (RASPT2)
method has been benchmarked versus the well-established complete active space …

During the past ten years, the CASSCF/CASPT2 method has been applied with
considerable success to a substantial number of problems related to the electronic …

The copper coordination geometry in the blue copper proteins plastocyanin, nitrite
reductase, cucumber basic protein, and azurin has been studied by combined density …

The type 1 (T1) or blue Cu (BC) proteins are a highly studied group of electron transfer (ET)
active sites in bioinorganic chemistry. In this review, we cover several more recent results …

The interaction energies of functional groups representing the side chains of amino acid
residues with Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+ cations were computed with …