Theoretical and Computational Inorganic Chemistry

✍ Scribed by Rudi van Eldik and Jeremy Harvey (Eds.)

• Publisher: AP
• Year: 2010
• Tongue: English
• Leaves: 524
• Series: Advances in Inorganic Chemistry 62
• Category: Library

✦ Synopsis

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 developments€ * €Includes contributions from leading experts in the field * Serve. Read more... Content: Cover; Advances in Inorganic Chemistry; Copyright; Contents; List of Contributors; Preface; Molecular Mechanics for Transition Metal Centers:From Coordination Complexes to Metalloproteins; Calculation of Magnetic Circular Dichroism SpectraWith Time-Dependent Density Functional Theory; Theoretical Investigation of Solvent Effects and Complex Systems: Towardthe calculations of bioinorganic systems from ab initio molecular dynamicssimulations and static quantum chemistry; Simulations of Liquids and Solutions Basedon Quantum Mechanical Forces; Spin Interactions in Cluster Chemistry. Abstract: 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 developments€ * €Includes contributions from leading experts in the field * Serve

✦ Table of Contents

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