
Electron Localization-Delocalization Matrices
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Persons
Ronald L. Cook
is currently the CTO of Molecular Design Innovations, LLC., 754 S BraunSt, Lakewood CO USA (formerly a Principal Scientist TDA Research, Inc., in Golden, CO, USA). He obtained his B.A. in Chemistry from the University of North Colorado in 1977 and a Ph.D. in Organometallic Chemistry from Utah State University in 1983. In the years 1982-84, he worked as a Postdoc at the Ohio State University, before joining Eltron Research, Inc., as a Scientist/Research Manager. From 1992 to 2021, he was with TDA Research, Inc., as Principal Scientist. His current interest and research focus is on the development of novel descriptors from localization-delocalization matrices that can be used to develop predictive models for new materials and molecules. His achievements are documented in 21 patents, numerous original publications (57), and conference presentations. As Principal Scientist, Ronald Cook often leads in-house workshops on various topics, such as nanotechnology, nonlinear modeling, and data analysis and investing.
Paul W. Ayers
is Professor at the Department of Chemistry & Chemical Biology, McMaster University, Canada. He received his B.S. in chemistry, mathematics, and physics from Lipscomb University (Nashville, Tennessee, USA) and a Ph.D. in Chemistry from the University of North Carolina at Chapel Hill (USA) in 2001 (with Robert Parr); he was then a National Institutes of Health postdoctoral fellow at Duke University (with Weitao Yang). Since 2002, he has been a faculty member at McMaster University, rising to full professor in 2013. His research interests in developing new mathematical and computational tools for describing and predicting chemical processes, especially chemical reactions, are documented in nearly 400 publications and have been the subject of more than 300 invited presentations. He co-founded the QC-Devs international consortium for free and open-source software.
Content
An Introduction to Electron Localization-Delocalization Matrices.- The Physics of Electron Localization and Delocalization.- The Quantum Theory of Atoms in Molecules and Electron Localization and Delocalization.- Localization-Delocalization Matrix Representation of Molecules.- Molecular Fingerprinting using Localization-Delocalization Matrices: Computational Aspects.- Principal Component Analysis of Localization-Delocalization Matrices.- Localization-Delocalization Matrices Analysis for Corrosion Inhibition.- Localization-Delocalization Matrices Analysis in Predicting Mosquito Repellency.- Modeling Enzyme-Substrate Interaction with Localization-Delocalization Matrices.- Localization-Delocalization Matrices of Large Systems.- Closing remarks.
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