Contents
The Electronic Determinants of Spin Crossover Described
by Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1
Kasper Planeta Kepp
Anisotropic Magnetic Spin Interactions of Transition Metal
Complexes and Metalloenzymes from Spectroscopy
and Quantum Chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
Matthias Stein
Non-covalent Interactions in Selected Transition
Metal Complexes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65
Filip Sagan and Mariusz P. Mitoraj
Applications of the Density Matrix Renormalization Group
to Exchange-Coupled Transition Metal Systems . . . . . . . . . . . . . . . . . . . 91
Vera Krewald and Dimitrios A. Pantazis
New Strategies in Modeling Electronic Structures and Properties
with Applications to Actinides . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121
Aleksandra Leszczyk, Paweł Tecmer and Katharina Boguslawski
Computational Versus Experimental Spectroscopy
for Transition Metals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 161
Maja Gruden, Wesley R. Browne, Marcel Swart and Carole Duboc
Multiconfigurational Approach to X-ray Spectroscopy
of Transition Metal Complexes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 185
Marcus Lundberg and Mickaël G. Delcey
Assessing Electronically Excited States of Cobalamins via Absorption
Spectroscopy and Time-Dependent Density Functional Theory . . . . . . . 219
Megan J. Toda, Pawel M. Kozlowski and Tadeusz Andruniów
xi