© 2019

Transition Metals in Coordination Environments

Computational Chemistry and Catalysis Viewpoints

  • Ewa Broclawik
  • Tomasz Borowski
  • Mariusz Radoń

Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 29)

Table of contents

  1. Front Matter
    Pages i-xv
  2. Filip Sagan, Mariusz P. Mitoraj
    Pages 65-89
  3. Aleksandra Leszczyk, Paweł Tecmer, Katharina Boguslawski
    Pages 121-160
  4. Maja Gruden, Wesley R. Browne, Marcel Swart, Carole Duboc
    Pages 161-183
  5. Tomasz Borowski, Maciej Szaleniec
    Pages 503-525
  6. Back Matter
    Pages 527-532

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. 


Transition metals complexes Transition metal catalysis Transition metals computational chemistry Transition metals coordination environments Transition metal catalysts Transition metals spectroscopy Transition metal clusters Transition metals Metalloenzymes Actinides Electrochemistry of coordination compounds Transition metals quantum chemistry Biomimetic complexes Transition metals DFT Density functional theory transition metals Reaction mechanisms

Editors and affiliations

  • Ewa Broclawik
    • 1
  • Tomasz Borowski
    • 2
  • Mariusz Radoń
    • 3
  1. 1.Jerzy Haber Institute of Catalysis and Surface ChemistryPolish Academy of SciencesKrakówPoland
  2. 2.Jerzy Haber Institute of Catalysis and Surface ChemistryPolish Academy of SciencesKrakówPoland
  3. 3.Faculty of ChemistryJagiellonian UniversityKrakówPoland

About the editors

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. 

Bibliographic information

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