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000754932 019__ $$a950463517
000754932 020__ $$a9783319290225$$q(electronic book)
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000754932 0247_ $$a10.1007/978-3-319-29022-5$$2doi
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000754932 24500 $$aApplications of topological methods in molecular chemistry$$h[electronic resource] /$$cRemi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani, editors.
000754932 264_1 $$aSwitzerland :$$bSpringer,$$c2016.
000754932 300__ $$a1 online resource (ix, 586 pages) :$$billustrations.
000754932 336__ $$atext$$btxt$$2rdacontent
000754932 337__ $$acomputer$$bc$$2rdamedia
000754932 338__ $$aonline resource$$bcr$$2rdacarrier
000754932 4901_ $$aChallenges and advances in computational chemistry and physics ;$$vvolume 22
000754932 500__ $$aIncludes index.
000754932 5050_ $$a1 Topological Approaches of the Bonding in Conceptual Chemistry; Abstract; 1.1 Introduction; 1.2 Chemistry and Topology; 1.3 Discrete Chemical Topology: Chemical Bonding and Graph Theory; 1.4 Continuous Chemical Topology: Chemical Bonding and Functional Analysis; 1.4.1 Intuitive Bonding Chemical Concepts and Quantum Mechanics; 1.4.2 Applications of the Gradient Dynamical System Partitioning; 1.4.2.1 Short Mathematical Overview; 1.4.3 The Basins of the Electron Density and of the ELF; 1.4.4 Molecular Graphs and Chemical Structure; 1.5 Conclusion; References.
000754932 5058_ $$aPart I Topological Methods: Definition, State of the Art and Prospects 2 On Quantum Chemical Topology; Abstract; 2.1 Introduction; 2.2 The Topological Atom; 2.3 The Quantum Atom; 2.4 Towards a QCT Protein Force Field; 2.4.1 Topological Energy Partitioning; 2.4.2 Machine Learning; 2.5 An Invitation to Falsification; 2.6 Conclusion; Acknowledgments; References; 3 Localization-Delocalization Matrices and Electron Density-Weighted Adjacency/Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory; Abstract; 3.1 Introduction.
000754932 5058_ $$a3.2 The Localization-Delocalization Matrix (LDM)3.2.1 Definition of the LDM; 3.2.2 The LDM as a Molecular Fingerprinting and Similarity Assessment Tool; 3.2.3 Some Limitations of LDMs and Possible Solutions; 3.2.3.1 Ambiguity of Atomic Labelling; 3.2.3.2 Differently-Sized Molecules Are Represented by Unequally-Sized Matrices; 3.2.3.3 Other Limitations of LDMs; 3.3 The Electron Density-Weighted Adjacency/Connectivity Matrix (EDWAM/EDWCM); 3.4 Some Applications of Molecular Fingerprinting Using LDMs in Quantitative Structure-to-Activity/Property Relationships (QSAR/QSPR) Studies.
000754932 5058_ $$6880-01$$a4.2 The Generalized Subsystem Virial Theorem for the Homogeneous Potential Energy Functions4.3 The Topological Analysis of Non-Coulombic Systems: The Harmonic Trap Model; 4.4 Conclusion and Prospects; Acknowledgments; References; 5 Exploring Chemistry Through the Source Function for the Electron and the Electron Spin Densities; Abstract; 5.1 Introduction; 5.2 The Source Function Descriptor; 5.3 A SF-based Description of Electron Delocalization and Aromaticity; 5.3.1 Non-planar Aromatic Systems; 5.3.2 Homotropylium Cation; 5.3.3 1,6-Methano[10]Annulene.
000754932 506__ $$aAccess limited to authorized users.
000754932 520__ $$aThis is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.
000754932 588__ $$aOnline resource; title from PDF title page (SpringerLink, viewed April 26, 2016).
000754932 650_0 $$aChemical bonds.
000754932 650_0 $$aBiochemistry.
000754932 7001_ $$aChauvin, Remi,$$eeditor.
000754932 7001_ $$aLepetit, Christine,$$eeditor.
000754932 7001_ $$aSilvi, Bernard,$$eeditor.
000754932 7001_ $$aAlikhani, Esmail,$$eeditor.
000754932 77608 $$iPrint version:$$z9783319290201
000754932 830_0 $$aChallenges and advances in computational chemistry and physics ;$$vv. 22.
000754932 852__ $$bebk
000754932 85640 $$3SpringerLink$$uhttps://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-3-319-29022-5$$zOnline Access$$91397441.1
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