Applications of topological methods in molecular chemistry. (2016)

• Record Type: Book
• Further Information: Note: Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani, editors.
• Editors: Chauvin, Remi; Lepetit, Christine; Silvi, Bernard; Alikhani, Esmail
• Contents: 1 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. Part 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. 3.2 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. 4.2 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.
• Publisher Details: Switzerland : Springer
• Publication Date: 2016
• Extent: 1 online resource (ix, 586 pages), illustrations (some color)
• Subjects: 572/.33; Chemistry; Chemical bonds; Biochemistry; SCIENCE -- Life Sciences -- Biochemistry; Biochemistry; Chemical bonds; Mathematics -- Topology; Topology; Topology; Science -- Chemistry -- Physical & Theoretical; Quantum & theoretical chemistry; Electronic books
• Languages: English
• ISBNs: 9783319290225; 3319290223; 3319290207; 9783319290201
• Related ISBNs: 9783319290201
• Notes: Note: Includes bibliographical references and index.; Note: Online resource; title from PDF title page (SpringerLink, viewed April 26, 2016).
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.