Computational Modelling of Molecular Nanomagnets

Rajaraman, Gopalan

Computational Modelling of Molecular Nanomagnets
  • 出版商: Springer
  • 出版日期: 2024-08-25
  • 售價: $7,700
  • 貴賓價: 9.5 折 $7,315
  • 語言: 英文
  • 頁數: 499
  • 裝訂: Quality Paper - also called trade paper
  • ISBN: 3031310403
  • ISBN-13: 9783031310409

    • 海外代購書籍(需單獨結帳)

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商品描述

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.

商品描述(中文翻譯)

本書總結了分子基磁體計算建模領域的最新進展。如今，基於密度泛函理論（DFT）、從頭算（ab initio）方法及其他技術的各種計算工具在分子納米磁體中受到關注，並成功用於解決該領域的幾個突出問題。本書的貢獻部分討論了分子磁體建模的理論基礎，從擬合非常大分子的實驗磁數據開始，涵蓋了擬自旋哈密頓量方法和自旋-聲子弛豫機制的理論，同時也展示了過渡金屬和鑭系分子磁體的當代應用範例。此外，還回顧了分子在界面上的傳輸特性及其在表面上的組裝方式。本書是從事分子磁性和計算/理論化學研究的研究人員的重要工具，並將使專攻物理無機化學和分子建模的研究生受益。

第六章可在 link.springer.com 上以創用CC 4.0 國際授權的方式開放訪問。

作者簡介

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.

作者簡介(中文翻譯)

Prof. Gopalan Rajaraman 是印度孟買印度理工學院化學系的講座教授。他的研究專注於使用密度泛函理論（DFT）和從頭算（ab initio）方法來模擬分子磁鐵的磁性。Rajaraman 教授在鑭系磁鐵、{3d-4f} 單分子磁鐵（SMMs）、過渡金屬單離子磁鐵、多核單分子磁鐵等領域發表了超過 200 篇研究文章。最近，他的研究團隊利用 DFT 和從頭算方法來預測基於配位和內包富勒烯分子的穩健 SMMs，其中許多已通過實驗證實。

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