04638nam a22005775i 4500001001800000003000900018005001700027007001500044008004100059020003700100024003500137050001400172072001700186072002300203072001600226100008700242245012600329250001800455264007500473300006500548336002600613337002600639338003600665347002400701490005000725505076600775520156701541650004803108650002603156650003903182650002503221650002403246650002503270650003403295650006403329650003603393650005103429650004003480650009503520700008303615700008203698710003403780773002603814776003603840776003603876830005703912856004603969912001404015912001404029999001704043978-3-031-51434-0DE-He21320251030112027.0cr nn 008mamaa240502s2024    sz |    s    |||| 0|eng d  a97830315143409978-3-031-51434-07 a10.1007/978-3-031-51434-02doi 4aQD450-801 7aPNRP2bicssc 7aSCI0130502bisacsh 7aPNRP2thema1 aMatta, Chérif F.eauthor.4aut4http://id.loc.gov/vocabulary/relators/aut97633010aElectron Localization-Delocalization Matricesh[electronic resource] /cby Chérif F. Matta, Paul W. Ayers, Ronald Cook.  a1st ed. 2024. 1aCham :bSpringer International Publishing :bImprint: Springer,c2024.  aXIX, 222 p. 88 illus., 66 illus. in color.bonline resource.  atextbtxt2rdacontent  acomputerbc2rdamedia  aonline resourcebcr2rdacarrier  atext filebPDF2rda1 aLecture Notes in Chemistry,x2192-6603 ;v1120 aAn 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.  aThis 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. . 0aChemistry, Physical and theoretical.965282 0aMathematical physics. 0aChemistryxData processing.969913 0aChemometrics.973553 0aMathematics.965523 0aStatistics .96598214aTheoretical Chemistry.96661924aTheoretical, Mathematical and Computational Physics.96556324aComputational Chemistry.96991524aMathematical Applications in Chemistry.97355524aApplications of Mathematics.96552924aStatistics in Engineering, Physics, Computer Science, Chemistry and Earth Sciences.9669111 aAyers, Paul W.eauthor.4aut4http://id.loc.gov/vocabulary/relators/aut9763311 aCook, Ronald.eauthor.4aut4http://id.loc.gov/vocabulary/relators/aut9763322 aSpringerLink (Online service)0 tSpringer Nature eBook08iPrinted edition:z978303151432608iPrinted edition:z9783031514333 0aLecture Notes in Chemistry,x2192-6603 ;v11297633340uhttps://doi.org/10.1007/978-3-031-51434-0  aZDB-2-CMS  aZDB-2-SXC  c59630d59630