Topological Approaches to the Chemical Bond

ISBN-13: 9783031136658 / Angielski / Twarda / 2023 / 406 str.

?ngel Mart?n Pend?s; Julia Contreras-García

Opis

This graduate textbook provides comprehensive information on topological analysis in real space of the electronic structure. Application of the topological tools is becoming routine for understanding the outcome of quantum chemical calculations. This title thoroughly reviews a selection of currently available topological tools, their use and spectrum of applications and provides graduate students and researchers with information not easily obtained from the available textbooks. The book is accompanied by worked examples, exercises and solutions and is a great tool for any quantum chemistry or computational chemistry course at the graduate and advanced undergraduate levels.

Spis treści

1 Introduction

2 Topological spaces

Part I Descriptors

3 The electron density

4 Electron pairing descriptors

5 Weak interactions

Part II ApplicationsMolecules

6 Molecules

7 Solid state

Part III Exercises

8 Algorithms & software

9 Exercises

10 Solutions

Epilogue

O autorze

Dr. Ángel Martín Pendás is a permanent professor at the University of Oviedo. His research focuses on methodological developments in theoretical chemistry, starting from the introduction of local methods for the treatment of crystalline solids during his doctoral years to fundamental aspects in the theory of chemical bonding in real space. His research group in Oviedo is considered as one of the pillars in the development of new ideas in quantum chemical topology (QCT). Prof. Pendás is an author of more than 150 papers and book chapters.

Dr. Julia Contreras-García is based at the Sorbonne University. Her research is focused on the understanding of electronic structure, and its interplay with the energy and properties of the system. Besides this she works on the development, implementation and application of topological tools to analyze the chemical bond in real space, as opposed to Hilbert space - very common in molecules, or reciprocal space, very common in solids. Dr. Contreras-Garcia is an editorial board member of the journal Computational and Theoretical Chemistry and has authored more than 100 publications.