LEADER 04907nam 22007695 450 001 9910855368403321 005 20240502124842.0 010 $a9783031514340 010 $a3031514343 024 7 $a10.1007/978-3-031-51434-0 035 $a(MiAaPQ)EBC31318082 035 $a(Au-PeEL)EBL31318082 035 $a(CKB)31869352900041 035 $a(DE-He213)978-3-031-51434-0 035 $a(OCoLC)1432602767 035 $a(EXLCZ)9931869352900041 100 $a20240502d2024 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aElectron Localization-Delocalization Matrices /$fby Chérif F. Matta, Paul W. Ayers, Ronald Cook 205 $a1st ed. 2024. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2024. 215 $a1 online resource (235 pages) 225 1 $aLecture Notes in Chemistry,$x2192-6603 ;$v112 311 08$a9783031514326 311 08$a3031514327 327 $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. 330 $aThis book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations. Although either of the fields have developed their own techniques, problems, methods, and favorite benchmark cases independent from each other, the authors have managed to bring them together by using the localization-delocalization matrix (LDM). The LDM is a novel molecular descriptor that fingerprints a molecule by condensing the complicated electronic information in one, mathematically manageable, object. In this book, the authors introduce the readers to modeling techniques based on LDMs. Their technique offers a high accuracy as well as robust predictive power, often dramatically surpassing the potential of either of the constituting methods on their own. In addition to the comprehensive and accessible introduction to this new field of theoretical chemistry, the authors offer their self-developed software free to download, so that readers can try running their own simulations. The described methods are very general and can easily be implemented for calculating various properties and parameters such as mosquito repelling activity, ionic liquid properties, local aromaticity of ring molecules, log P's, pKa's, LD50, corrosion inhibition activities, and Lewis acidities and basicities ? to only name a few. The free downloadable software helps readers automate the analysis of the matrices described in this book and hence facilitates application of the described methodology. . 410 0$aLecture Notes in Chemistry,$x2192-6603 ;$v112 606 $aChemistry, Physical and theoretical 606 $aMathematical physics 606 $aChemistry$xData processing 606 $aChemometrics 606 $aMathematics 606 $aStatistics 606 $aTheoretical Chemistry 606 $aTheoretical, Mathematical and Computational Physics 606 $aComputational Chemistry 606 $aMathematical Applications in Chemistry 606 $aApplications of Mathematics 606 $aStatistics in Engineering, Physics, Computer Science, Chemistry and Earth Sciences 615 0$aChemistry, Physical and theoretical. 615 0$aMathematical physics. 615 0$aChemistry$xData processing. 615 0$aChemometrics. 615 0$aMathematics. 615 0$aStatistics. 615 14$aTheoretical Chemistry. 615 24$aTheoretical, Mathematical and Computational Physics. 615 24$aComputational Chemistry. 615 24$aMathematical Applications in Chemistry. 615 24$aApplications of Mathematics. 615 24$aStatistics in Engineering, Physics, Computer Science, Chemistry and Earth Sciences. 676 $a541.22 700 $aMatta$b Chérif F$0597254 701 $aAyers$b Paul W$01737775 701 $aCook$b Ronald$01700563 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910855368403321 996 $aElectron Localization-Delocalization Matrices$94159700 997 $aUNINA