Transition Metals in Coordination Environments, 1st ed. 2019
Computational Chemistry and Catalysis Viewpoints
Challenges and Advances in Computational Chemistry and Physics Series, Vol. 29

Coordinators: Broclawik Ewa, Borowski Tomasz, Radoń Mariusz

Language: English

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532 p. · 15.5x23.5 cm · Hardback
This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems. 
1. Review of the current status of knowledge in the field of recent achievements in computational modeling and their interplay with experiment 
2. Density matrix renormalization group (DMRG): An emerging method in bioinorganic chemistry, Lubomir Rulisek, Martin Srnec, Jakub Chalupsky 
3. Approaching magnetic interactions in oligonuclear transition metal clusters with density matrix renormalization group, V. Krewald, D. A. Pantazis 
4. New strategies in modelling electronic structures and properties in actinides, Katharina Boguslawsk 
5. X-ray probes of electronic structure in transition metal complexes, Katharina Boguslawsk 
6. Electronic spectroscopy of cobalamins studied with density functional theory, Tadeusz Andruniów 
7. Spin magnetic properties of transition metal complexes, Matthias Stein 
8. Computational studies of transition-metal catalysis in biological and non-biological settings, Hajime Hirao 
9. The role of non-covalent interactions in metal complexes, Mariusz Mitoraj 
10. Molecular electrochemistry of coordination compounds - a correlation between quantum-chemical calculations and experiment, Piotr Romańczyk, Stefan Kurek  
11. Computational modelling of structure and catalytic properties of supported group VI transition metal oxide species, Jarosław Handzlik 
12. Catalytic properties of TM in inorganic coordination environments, Witold Piskorz 
13. Challenges in modeling metalloenzymes and their troubleshooting, Tomasz Borowski, Maciej Szaleniec 
14. The quest for accurate theoretical models of metalloenzymes: an aid to experiment, Matthew G. Quesne and Sam P. de Visser 
15. Metal coordination in the active sites of selected metalloenzymes: a theoretical point of view, Tiziana Marino 
16. Metal – redox-active ligand cooperation in biomimetic transition metal compounds to exhibit metal-centered multi-electron reactivity, Balazs Pinter 
17. Computational vs. experimental spectroscopy for transition-metals, Maja Gruden, Wesley R. Browne, Marcel Swart, Carole Duboc 
18. The electronic determinants of spin crossover described by density functional theory, Kasper Kepp 
19. Photodeactivation channels of transition metal complexes: a computational chemistry perspective, Daniel Escudero
Ewa Broclawik is a Professor Emeritus and former Full Professor at the Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences in Krakow, Poland. Her research interests focus on theoretical and applied quantum chemistry, in particular on the modeling of active sites in heterogeneous and enzymatic catalysis and on catalytic reaction mechanisms. Dr. Broclawik is the author of more than 180 publications, including 9 book chapters. 
  
Tomasz Borowski is a Full Professor at the Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences. His research interests encompass computational chemistry, biochemistry, reaction mechanisms, metalloenzymes, and protein structure and dynamics. Dr. Borowski has published more than 60 research papers in refereed journals as well as 3 book chapters.
 
Mariusz Radoń is an Assistant Professor at Jagiellonian University, Krakow, Poland. His primary research interest is in quantum chemistry, especially its applications to transition metal complexes and active sites of metalloproteins, with a focus on electronic structure, spin-state energetics, metal–ligand interactions and connections to catalytic activity. Dr. Radoń is the author of 30 publications, including 1 book chapter. 

Reviews modern quantum chemical approaches to difficult cases involving transition metal systems

Helps readers to select suitable tools for computational modeling

Provides a broad perspective on the interplay between electronic structure and chemical and physical properties of transition metal systems, and on the application of these systems in catalysis

Covers state-of-the-art methodologies and recent applications

Discusses synergies between, as well as strengths and weaknesses of, computational modeling and experimental techniques