Transition Metals in Coordination Environments

From the content: Review of the current status of knowledge in the field of recent achievements in computational modeling and their interplay with experiment.- Density matrix renormalization group (DMRG): An emerging method in bioinorganic chemistry.- Approaching magnetic interactions in oligonuclear transition metal clusters with density matrix renormalization group.- New strategies in modelling electronic structures and properties in actinides.- X-ray probes of electronic structure in transition metal complexes.- Electronic spectroscopy of cobalamins studied with density functional theory.- Spin magnetic properties of transition metal complexes.- Computational studies of transition-metal catalysis in biological and non-biological settings.- The role of non-covalent interactions in metal complexes.- Molecular electrochemistry of coordination compounds - a correlation between quantum-chemical calculations and experiment.- Computational modelling of structure and catalytic properties of supported group VI transition metal oxide species.- Catalytic properties of TM in inorganic coordination environments.- Challenges in modeling metalloenzymes and their troubleshooting.- The quest for accurate theoretical models of metalloenzymes: an aid to experiment.- Metal coordination in the active sites of selected metalloenzymes: a theoretical point of view.- Metal – redox-active ligand cooperation in biomimetic transition metal compounds to exhibit metal-centered multi-electron reactivity.- Computational vs. experimental spectroscopy for transition-metals.- The electronic determinants of spin crossover described by density functional theory.- Photodeactivation channels of transition metal complexes: a computational chemistry perspective.