Theoretical and Computational Inorganic Chemistry

Content: 
Advisory Board
Page ii

Volume Editors
Page iii

Copyright
Page iv

List of Contributors
Pages ix-x

Preface
Pages xi-xii
Rudi van Eldik, Jeremy Harvey

Molecular Mechanics for Transition Metal Centers: From Coordination Complexes To Metalloproteins
Pages 1-39
Robert J. Deeth

Calculation of Magnetic Circular Dichroism Spectra With Time-Dependent Density Functional Theory
Pages 41-109
Michael Seth, Tom Ziegler

Theoretical Investigation of Solvent Effects and Complex Systems: Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry
Pages 111-142
Marc Brüssel, Stefan Zahn, E. Hey-Hawkins, Barbara Kirchner

Simulations of Liquids and Solutions Based On Quantum Mechanical Forces
Pages 143-175
Thomas S. Hofer, Bernd M. Rode*, Andreas B. Pribil, Bernhard R. Randolf

Spin Interactions in Cluster Chemistry
Pages 177-230
Maren Podewitz, Markus Reiher*

Inner- and Outer-Sphere Hydrogenation Mechanisms: A Computational Perspective
Pages 231-260
Aleix Comas-Vives, Gregori Ujaque*, AgustÍ LledÓs*

Computational Studies on Properties, Formation, and Complexation of M(II)-Porphyrins
Pages 261-299
Tatyana E. Shubina

Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties
Pages 301-349
Frank Neese, William Ames, Gemma Christian, Mario Kampa, Dimitrios G. Liakos, Dimitrios A. Pantazis, Michael Roemelt, Panida Surawatanawong, Y.E. Shengfa

Vibronic Coupling In Inorganic Systems: Photochemistry, Conical Intersections, And The Jahn–Teller And Pseudo-Jahn–Teller Effects
Pages 351-390
Russell G. Mckinlay, Justyna M. Żurek, Martin J. Paterson

Elementary Reactions in Polynuclear Ions and Aqueous–Mineral Interfaces: A New Geology
Pages 391-436
James R. Rustad

The Aromatic Amino Acid Hydroxylase Mechanism: A Perspective From Computational Chemistry
Pages 437-500
Elaine Olsson, Knut Teigen, Aurora Martinez, Vidar R. Jensen

Index
Pages 501-514

Contents of Previous Volumes
Pages 515-522