Theoretical and Computational Inorganic Chemistry

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. Zurek

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