Theoretical and Computational Inorganic Chemistry

The Advances in Inorganic Chemistry series present timely and informative summaries of the current progress in a variety of subject areas within inorganic chemistry, ranging from bio-inorganic to solid state studies. This acclaimed serial features reviews written by experts in the field and serves as an indispensable reference to advanced researchers. Each volume contains an index, and each chapter is fully referenced.

Features comprehensive reviews on the latest developmentsIncludes contributions from leading experts in the fieldServes as an indispensable reference to advanced researchers

Advances in Inorganic Chemistry, v62

Table of Contents

1. Molecular Mechanics for Transition Metal Centres: From Coordination Complexes to Metalloproteins

Robert J. Deeth

2. Calculation of Magnetic Circular Dichroism Spectra With Time-Dependent Density Functional Theory

Tom Ziegler& Michael Seth

3. Theoretical investigation of solvent effects and complex systems.

Barbara Kirchner, Marc Br¨ussel, Stefan Zahn & E. Hey-Hawkins

4. Simulations of Liquids and Solutions Based on Quantum Mechanical Forces

Bernd M. Rode, Thomas S. Hofer, Andreas B. Pribil & Bernhard R. Randolf

5. Spin Interactions in Cluster Chemistry

Markus Reiher & Maren Podewitz

6. Inner- and Outer-Sphere Hydrogenation Mechanisms: A Computational Perspective

Agustí Lledós, Aleix Comas-Vives & Gregori Ujaque

7. Computational studies on properties, formation and complexation of M(II)-porphyrins

Tatyana E. Shubina

8. 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

9. 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. Żurek

10. Elementary reactions in polynuclear ions and aqueous-mineral interfaces: a new geology.

James R. Rustad

11. The Aromatic Amino Acid Hydroxylase Mechanism: A Perspective From Computational Chemistry - Elaine Olsson, Knut Teigen, Aurora Martinez and Vidar R. Jensen