Theoretical and Computational Inorganic Chemistry

Presents informative summaries of the progress in a variety of subject areas within inorganic chemistry, ranging from bio-inorganic to solid state studies. This title features comprehensive reviews on the developments in the field. Suitable for advanced researchers, it includes contributions from some of the leading experts in the field.

Advances in Inorganic Chemistry, v62 Table of Contents Molecular Mechanics for Transition Metal Centres: From Coordination Complexes to Metalloproteins Robert J. Deeth Calculation of Magnetic Circular Dichroism Spectra With Time-Dependent Density Functional Theory Tom Ziegler& Michael Seth Theoretical investigation of solvent effects and complex systems. Barbara Kirchner, Marc Brussel, Stefan Zahn & E. Hey-Hawkins Simulations of Liquids and Solutions Based on Quantum Mechanical Forces Bernd M. Rode, Thomas S. Hofer, Andreas B. Pribil & Bernhard R. Randolf Spin Interactions in Cluster Chemistry Markus Reiher & Maren Podewitz Inner- and Outer-Sphere Hydrogenation Mechanisms: A Computational Perspective Agusti Lledos, Aleix Comas-Vives & Gregori Ujaque Computational studies on properties, formation and complexation of M(II)-porphyrins Tatyana E. Shubina Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy and Magnetic Properties Frank Neese, William Ames, Gemma Christian, Mario Kampa, Dimitrios G. Liakos, Dimitrios A. Pantazis, Michael Roemelt, Panida Surawatanawong & Shengfa Ye Vibronic Coupling in Inorganic Systems: Photochemistry, Conical Intersections, and the Jahn-Teller and Pseudo-Jahn-Teller Effects Martin J. Paterson, Russell G. Mckinlay & Justyna M. Zurek Elementary reactions in polynuclear ions and aqueous-mineral interfaces: a new geology. James R. Rustad The Aromatic Amino Acid Hydroxylase Mechanism: A Perspective From Computational Chemistry - Elaine Olsson, Knut Teigen, Aurora Martinez and Vidar R. Jensen