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020 _a9783031514340
_9978-3-031-51434-0
024 7 _a10.1007/978-3-031-51434-0
_2doi
050 4 _aQD450-801
072 7 _aPNRP
_2bicssc
072 7 _aSCI013050
_2bisacsh
072 7 _aPNRP
_2thema
100 1 _aMatta, Chérif F.
_eauthor.
_4aut
_4http://id.loc.gov/vocabulary/relators/aut
_976330
245 1 0 _aElectron Localization-Delocalization Matrices
_h[electronic resource] /
_cby Chérif F. Matta, Paul W. Ayers, Ronald Cook.
250 _a1st ed. 2024.
264 1 _aCham :
_bSpringer International Publishing :
_bImprint: Springer,
_c2024.
300 _aXIX, 222 p. 88 illus., 66 illus. in color.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aLecture Notes in Chemistry,
_x2192-6603 ;
_v112
505 0 _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.
520 _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. .
650 0 _aChemistry, Physical and theoretical.
_965282
650 0 _aMathematical physics.
650 0 _aChemistry
_xData processing.
_969913
650 0 _aChemometrics.
_973553
650 0 _aMathematics.
_965523
650 0 _aStatistics .
_965982
650 1 4 _aTheoretical Chemistry.
_966619
650 2 4 _aTheoretical, Mathematical and Computational Physics.
_965563
650 2 4 _aComputational Chemistry.
_969915
650 2 4 _aMathematical Applications in Chemistry.
_973555
650 2 4 _aApplications of Mathematics.
_965529
650 2 4 _aStatistics in Engineering, Physics, Computer Science, Chemistry and Earth Sciences.
_966911
700 1 _aAyers, Paul W.
_eauthor.
_4aut
_4http://id.loc.gov/vocabulary/relators/aut
_976331
700 1 _aCook, Ronald.
_eauthor.
_4aut
_4http://id.loc.gov/vocabulary/relators/aut
_976332
710 2 _aSpringerLink (Online service)
773 0 _tSpringer Nature eBook
776 0 8 _iPrinted edition:
_z9783031514326
776 0 8 _iPrinted edition:
_z9783031514333
830 0 _aLecture Notes in Chemistry,
_x2192-6603 ;
_v112
_976333
856 4 0 _uhttps://doi.org/10.1007/978-3-031-51434-0
912 _aZDB-2-CMS
912 _aZDB-2-SXC
999 _c59630
_d59630