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Computational Modelling of Molecular Nanomagnets

  • Book
  • © 2023

Overview

Editors:
  1. Gopalan Rajaraman

    1. of Chemistry, Indian Institute of Technology Bombay, Mumbai, India

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  • Includes theory on fitting experimental magnetic data
  • Covers theoretical foundations as well as applications
  • Contributions are written by experts in the field

Part of the book series: Challenges and Advances in Computational Chemistry and Physics (COCH, volume 34)

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Table of contents (9 chapters)

  1. Front Matter

    Pages i-xii
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  2. Ab Initio Investigation of Anisotropic Magnetism and Magnetization Blocking in Metal Complexes

    • Liviu F. Chibotaru
    Pages 1-62

  3. Analytical Derivations for the Description of Magnetic Anisotropy in Transition Metal Complexes

    • Rémi Maurice, Nicolas Suaud, Nathalie Guihéry
    Pages 63-110

  4. Calculations of Magnetic Exchange in Multinuclear Compounds

    • Giang Truong Nguyen, Liviu Ungur
    Pages 111-153

  5. Exact Diagonalization Techniques for Quantum Spin Systems

    • Jürgen Schnack
    Pages 155-177

  6. Modeling Magnetic Properties of Actinide Complexes

    • Hélène Bolvin
    Pages 179-218

  7. Spin-Phonon Relaxation in Magnetic Molecules: Theory, Predictions and Insights

    • Alessandro Lunghi
    Pages 219-289Open Access

  8. Ab Initio Modelling of Lanthanide-Based Molecular Magnets: Where to from Here?

    • Sourav Dey, Tanu Sharma, Arup Sarkar, Gopalan Rajaraman
    Pages 291-394

  9. Molecular Magnets on Surfaces: In Silico Recipes for a Successful Marriage

    • Matteo Briganti, Federico Totti
    Pages 395-444

  10. Theoretical Approaches for Electron Transport Through Magnetic Molecules

    • Eliseo Ruiz, Daniel Aravena
    Pages 445-494

  11. Back Matter

    Pages 495-499
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Keywords

About this book

This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomagnets and are successfully used to solve several outstanding problems in this area. This contributed volume discusses the theoretical foundation of the modelling of molecular magnets, starting from fitting the experimental magnetic data of very large molecules to the theory of pseudo-spin Hamiltonian approach and spin-phonon relaxations mechanisms, while it also presents examples of contemporary applications of both transition metal and lanthanide molecular magnets. In addition, the transport characteristics of molecules when placed at an interface and how these assemble on surfaces are also reviewed. This book is a great tool for researchers working in the fields of molecular magnetism and computational/theoretical chemistry and will also benefit graduate students specializing in physical-inorganic chemistry and molecular modelling.
Chapter 6 is available open access under a Creative Commons Attribution 4.0 International License via link.springer.com.


Editors and Affiliations

  • of Chemistry, Indian Institute of Technology Bombay, Mumbai, India

    Gopalan Rajaraman

About the editor

Prof. Gopalan Rajaraman is a Institute Chair Professor at the Department of Chemistry of the Indian Institute of Technology Bombay, Mumbai, India. His research focuses on modelling the magnetic properties of molecular magnets, using DFT and ab initio methods. Prof. Rajaraman has published more than 200 research articles in lanthanide magnets, {3d-4f} SMMs, transition metalsingle-ion magnets, polynuclear single molecule magnets etc. Recently his group is utilizing DFT and ab initio methods to predict robust SMMs based on coordination and endohedral fullerene molecules, many of which are proved by experiments.

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