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Challenges and Advances in Computational Chemistry and Physics

Transition Metals in Coordination Environments

Computational Chemistry and Catalysis Viewpoints

Editors: Broclawik, Ewa, Borowski, Tomasz, Radoń, Mariusz (Eds.)

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  • 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
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eBook 118,99 €
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  • ISBN 978-3-030-11714-6
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  • Included format: PDF, EPUB
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  • Immediate eBook download after purchase
Hardcover 139,99 €
price for India (gross)
  • ISBN 978-3-030-11713-9
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this book

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. 

About the authors

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. 

Table of contents (17 chapters)

Table of contents (17 chapters)
  • The Electronic Determinants of Spin Crossover Described by Density Functional Theory

    Pages 1-33

    Kepp, Kasper Planeta

  • Anisotropic Magnetic Spin Interactions of Transition Metal Complexes and Metalloenzymes from Spectroscopy and Quantum Chemistry

    Pages 35-64

    Stein, Matthias

  • Non-covalent Interactions in Selected Transition Metal Complexes

    Pages 65-89

    Sagan, Filip (et al.)

  • Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems

    Pages 91-120

    Krewald, Vera (et al.)

  • New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides

    Pages 121-160

    Leszczyk, Aleksandra (et al.)

Buy this book

eBook 118,99 €
price for India (gross)
  • ISBN 978-3-030-11714-6
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover 139,99 €
price for India (gross)
  • ISBN 978-3-030-11713-9
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Transition Metals in Coordination Environments
Book Subtitle
Computational Chemistry and Catalysis Viewpoints
Editors
  • Ewa Broclawik
  • Tomasz Borowski
  • Mariusz Radoń
Series Title
Challenges and Advances in Computational Chemistry and Physics
Series Volume
29
Copyright
2019
Publisher
Springer International Publishing
Copyright Holder
Springer Nature Switzerland AG
eBook ISBN
978-3-030-11714-6
DOI
10.1007/978-3-030-11714-6
Hardcover ISBN
978-3-030-11713-9
Series ISSN
2542-4491
Edition Number
1
Number of Pages
XV, 532
Number of Illustrations
38 b/w illustrations, 171 illustrations in colour
Topics