Transition Metals in Coordination Environments Computational Chemistry and Catalysis Viewpoints 1st edition by Ewa Broclawik, Tomasz Borowski, Mariusz Radoń ISBN 3030117138‎ 978-3030117139

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ISBN 10: 3030117138
ISBN 13:‎ 978-3030117139
Author: Ewa Broclawik, Tomasz Borowski, Mariusz Radoń 

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.

Transition Metals in Coordination Environments Computational Chemistry and Catalysis Viewpoints 1st Table of contents:

1. The Electronic Determinants of Spin Crossover Described by Density Functional Theory
2. Anisotropic Magnetic Spin Interactions of Transition Metal Complexes and Metalloenzymes from Spectroscopy and Quantum Chemistry
3. Non-covalent Interactions in Selected Transition Metal Complexes
4. Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems
5. New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides
6. Computational Versus Experimental Spectroscopy for Transition Metals
7. Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes
8. Assessing Electronically Excited States of Cobalamins via Absorption Spectroscopy and Time-Dependent Density Functional Theory
9. Photodeactivation Channels of Transition Metal Complexes: A Computational Chemistry Perspective
10. Mechanism and Kinetics in Homogeneous Catalysis: A Computational Viewpoint
11. Computational Modelling of Structure and Catalytic Properties of Silica-Supported Group VI Transition Metal Oxide Species
12. Catalytic Properties of Selected Transition Metal Oxides—Computational Studies
13. Molecular Electrochemistry of Coordination Compounds—A Correlation Between Quantum Chemical Calculations and Experiment
14. The Quest for Accurate Theoretical Models of Metalloenzymes: An Aid to Experiment
15. Applications of Computational Chemistry to Selected Problems of Transition-Metal Catalysis in Biological and Nonbiological Systems
16. How Metal Coordination in the Ca-, Ce-, and Eu-Containing Methanol Dehydrogenase Enzymes Can Influence the Catalysis: A Theoretical Point of View
17. Challenges in Modelling Metalloenzymes

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Tags: Ewa Broclawik, Tomasz Borowski, Mariusz Radoń, Transition Metals, Coordination Environments