Theoretical and Computational Inorganic Chemistry

Rudi van Eldik was born in Amsterdam (The Netherlands) in 1945 and grew up in Johannesburg (South Africa). He received his chemistry education and DSc degree at the former Potchefstroom University (SA), followed by post-doctoral work at the State University of New York at Buffalo (USA) and the University of Frankfurt (Germany). After completing his Habilitation in Physical Chemistry at the University of Frankfurt in 1982, he was appointed as Professor of Inorganic Chemistry at the Private University of Witten/Herdecke in 1987. In 1994 he became Professor of Inorganic and Analytical Chemistry at the University of Erlangen-Nürnberg, from where he retired in 2010. At present he is Professor of Inorganic Chemistry at the Jagiellonian University in Krakow, Poland, and Visiting Professor of Inorganic Chemistry at the N. Copernicus University in Torun, Poland. His research interests cover the elucidation of inorganic and bioinorganic reaction mechanisms, with special emphasis on the application of high pressure thermodynamic and kinetic techniques. In recent years his research team also focused on the application of low-temperature rapid-scan techniques to identify and study reactive intermediates in catalytic cycles, and on mechanistic studies in ionic liquids. He is Editor of the series Advances in Inorganic Chemistry since 2003. He serves on the Editorial Boards of several chemistry journals. He is the author of over 880 research papers and review articles in international journals and supervised 80 PhD students. He has received honorary doctoral degrees from the former Potchefstroom University, SA (1997), Kragujevac University, Serbia (2006), Jagiellonian University, Krakow, Poland (2010), University of Pretoria, SA (2010), and Ivanovo State University of Chemistry and Technology, Russia (2012). He has developed a promotion activity for chemistry and related experimental sciences in the form of chemistry edutainment presentations during the period 1995-2010. In 2009 he was awarded the Federal Cross of Merit (‘Bundesverdienstkreuz’) by the Federal President of Germany, and the Inorganic Mechanisms Award by the Royal Society of Chemistry (London). His hobbies include music, hiking, jogging, cycling and motor-biking. He is the father of two and grandfather of four children.

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 Br¨ussel, 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
Agustí Lledós, 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