Computational Methods for the Analysis of Non-Covalent Interactions
暫譯: 非共價相互作用分析的計算方法

Martín-Fernández, Carlos, MacGregor, Stuart a.

Computational Methods for the Analysis of Non-Covalent Interactions
  • 出版商: Springer
  • 出版日期: 2025-10-28
  • 售價: $7,920
  • 貴賓價: 9.5 折 $7,524
  • 語言: 英文
  • 頁數: 314
  • 裝訂: Hardcover - also called cloth, retail trade, or trade
  • ISBN: 3032015421
  • ISBN-13: 9783032015426
  • 相關分類: 化學 Chemistry

    • 海外代購書籍(需單獨結帳)

商品描述

This volume showcases state-of-the-art computational methodologies for the description and analysis of non-covalent interactions. Each chapter focusses on a specific approach, outlining a theoretical framework for the method in hand that is then illustrated by cutting-edge applications. A range of energy decomposition analyses and real-space topological and geometrical schemes are covered, providing a menu of approaches from which to draw insight into non-covalent interactions. The book serves as a comprehensive resource for computational chemists, as well as experimental chemists seeking to understand how computational techniques can be applied in their research.

商品描述(中文翻譯)

本卷展示了最先進的計算方法，用於描述和分析非共價相互作用。每一章專注於特定的方法，概述該方法的理論框架，並通過前沿應用進行說明。涵蓋了一系列能量分解分析以及實空間拓撲和幾何方案，提供了一系列方法，以便深入了解非共價相互作用。本書作為計算化學家和尋求了解計算技術如何應用於其研究的實驗化學家的綜合資源。

作者簡介

Carlos Martín-Fernández obtained his PhD from KU Leuven (Belgium) under the supervision of Profs. Jeremy Harvey and Kristine Pierloot studying the electronic structure of transition metal complexes with DFT and ab initio methods. Before that, he studied the Erasmus Mundus Master's in Theoretical Chemistry and Computational Modelling (EMTCCM) in Universidad Autónoma de Madrid (Spain) and worked as a predoctoral researcher at CSIC with Prof. Ibon Alkorta. His research expertise includes the application of high-level computational methods (both ab initio and DFT) to the study of (bio)inorganic chemistry, with a focus on transition metal complexes, chemical bonding, and non-covalent interactions.

Stuart Macgregor obtained his PhD degree from the University of Edinburgh working on the structural and electrochemical properties of metallaboranes. He was awarded a NATO Western European Fellowship to work with Odile Eisenstein in Orsay, where he first encountered DFT. After a post-doctoral position at ANU, Canberra, he took up a lectureship at Heriot-Watt University, Edinburgh, where he was promoted to full Professor in 2009. In 2024 he was appointed Chair of Computational Inorganic Chemistry at the University of St. Andrews. Stuart's research uses computational methods to model the structure and reactivity of transition metal systems in both solution and the solid state. He works in close collaboration with experimentalists and targets applications in catalysis. He received the 2019 RSC Ludwig Mond Award for work on the mechanisms of C-H and C-F activation and the organometallic chemistry of σ-alkane complexes in the solid state.

作者簡介(中文翻譯)

Carlos Martín-Fernández 於比利時的 KU Leuven 獲得博士學位，指導教授為 Jeremy Harvey 和 Kristine Pierloot，研究主題為過渡金屬配合物的電子結構，使用密度泛函理論 (DFT) 和從頭算 (ab initio) 方法。在此之前，他在西班牙的馬德里自治大學修讀了歐洲獎學金計畫的理論化學與計算建模碩士學位 (Erasmus Mundus Master's in Theoretical Chemistry and Computational Modelling, EMTCCM)，並在 CSIC 擔任預博士研究員，指導教授為 Ibon Alkorta。他的研究專長包括應用高階計算方法（包括從頭算和 DFT）於 (生物) 無機化學的研究，特別專注於過渡金屬配合物、化學鍵合及非共價相互作用。

Stuart Macgregor 於愛丁堡大學獲得博士學位，研究金屬硼烷的結構和電化學性質。他獲得北約西歐獎學金，前往法國奧爾塞與 Odile Eisenstein 合作，首次接觸 DFT。在澳洲國立大學 (ANU) 完成博士後研究後，他在愛丁堡的赫瑞瓦特大學 (Heriot-Watt University) 擔任講師，並於 2009 年晉升為正教授。2024 年，他被任命為聖安德魯斯大學計算無機化學的講座教授。Stuart 的研究利用計算方法來模擬過渡金屬系統在溶液和固態中的結構及反應性。他與實驗學者密切合作，並針對催化應用進行研究。他因在 C-H 和 C-F 活化機制及固態 σ-烷烴配合物的有機金屬化學方面的研究而獲得 2019 年 RSC Ludwig Mond 獎。

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