Electron Localization-Delocalization Matrices , 1st ed. 2024
Lecture Notes in Chemistry Series, Vol. 112

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. In addition to the comprehensive and accessible introduction to this new field of theoretical chemistry, the authors offer their self-developed software free to download, so that readers can try running their own simulations. The described methods are very general and can easily be implemented for calculating various properties and parameters such as mosquito repelling activity, ionic liquid properties, local aromaticity of ring molecules, log P's, pKa's, LD50, corrosion inhibition activities, and Lewis acidities and basicities ? to only name a few. The free downloadable software helps readers automate the analysis of the matrices described in this book and hence facilitates application of the described methodology. 

Chérif F. Matta is Full Professor and Chair in the Department of Chemistry and Physics at the Mount Saint Vincent University (MSVU), and an Honorary Professor at the Departments of Chemistry of Universite Laval, Dalhousie University, Saint Mary’s University, all in Canada, and Zewail City for Science and Technology in Egypt. After a B.Sc. in pharmaceutical sciences from Alexandria University (Egypt), Chérif Matta received his Ph.D. in theoretical quantum chemistry from McMaster University (Canada) in 2002. He then spent time as Postdoctoral Researcher at the University of Toronto, Canada, with Nobel Laureate John C. Polanyi, and at Dalhousie University. He became Assistant Professor at MSVU in July 2006, Associate Professor in 2009, and Full Professor in 2018. Chérif F. Matta has held Adjunct Professorship at McMaster University (2004-2005) and Invited Visiting Professorship (2007-2012) at the Université Henri Poincaré (re-named Université de Lorraine) in Nancy, France, from which he also earned his Habilitation à diriger des recherches (HDR, in 2009). His research interests in theoretical chemistry are documented in numerous original publications and four books, two of which he has edited. His achievements have been honored with prestigious awards, such as his naming as Fellow of the American Association for the Advancement of Science and the African Academy of Science, or the John C. Polanyi Prize in Chemistry in 2004. Chérif Matta is an experienced and engaged teacher, lecturing university courses at different levels and supervising numerous research students. In his spare time, Chérif Matta devotes to artistic oil painting, both of non-scientific and scientific motifs, and an amateur astronomer. The latter documents his strong interest in esthetics in science and beauty of the form which amplifies the underlying formal mathematical and logical beauty.

Ronald L. Cook is currently the CTO of  Molecular Design Innovations, LLC., 754 S Brau

Offers a clear link between theory/abstract concepts and numerical practical results Introduces robust statistical modeling to predict molecular properties Demonstrates the high efficacy of LDMs in various practical applications of bench chemistry