Electron Localization-Delocalization Matrices by Chérif F. Matta , Paul W. Ayers , Ronald Cook
English | PDF EPUB (True) | 2024 | 235 Pages | ISBN : 3031514327 | 42.3 MB
This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations. Although either of the fields have developed their own techniques, problems, methods, and favorite benchmark cases independent from each other, the authors have managed to bring them together by using the localization-delocalization matrix (LDM). The LDM is a novel molecular descriptor that fingerprints a molecule by condensing the complicated electronic information in one, mathematically manageable, object. In this book, the authors introduce the readers to modeling techniques based on LDMs. Their technique offers a high accuracy as well as robust predictive power, often dramatically surpassing the potential of either of the constituting methods on their own.