Applications of Topological Methods in Molecular Chemistry
Springer International Publishing (Verlag)
978-3-319-80474-3 (ISBN)
Prof. Dr.Remi CHAUVIN - Professor at the University Paul Sabatier (UPS, Toulouse 3). - 133 publications (including 5 proceedings and flash infos) - 4 book chapters. - 4 patents. - AERES ranking of the research group at LCC (march 2010): A+.
Part I. Topological Methods : Definition, State of the Art and Prospects.-1. On quantumchemical topology.- 2. Localization-Delocalizationand Electron Density-Weighted Connectivity Matrices: A Bridge Between theQuantum Theory of Atoms in Molecules and Chemical Graph Theory.- 3. Extending the Topological Analysis and Seekingthe Real-Space Subsystems: The Case of Non-Coulombic Systems with Homogenous PotentialEnergy Functions.- 4. Exploring ChemistryThrough the Source Function for the Electron and Spin Densities.- 5. Emergent Scalar and Vector Fields in QuantumChemical Topology.- 6. Topologyof Quantum Mechanical Current Density VectorFields Induced in a Molecule by Static Magnetic Perturbations.- 7.Topological Analysis of the FukuiFunction.- 8. Topological Tools for the Study of Families of Reaction Mechanisms: theFundamental Groups of Potential Surfaces in the Universal Molecule Context.- 9.Quantum Chemical TopologyApproach for Dissecting Chemical Structure and Reactivity.- Part II. Topological Methods for the Characterization of pi-Electron Delocalizationand Aromaticity.- 10. Paradise Lost - pi-Electron Conjugation in Homologs andDerivatives of Perylene.- 11. Rulesof Aromaticity.- 12. Localized Structuresat the Hückel Level, a Hückel-Derived Valence Bond Method.- 13. Magnetic Properties of Conjugated Hydrocarbonsfrom Topological Hamiltonians.- Part III. Topological Methods for the Characterization of Weak Bonding Interactions.-14. What Can be Learnt from a Location of Bond Pathsand from Electron Density Distribution?.- 15. Following Halogen Bonds Formation with Bader'sAtoms-in-Molecules Theory.- 16. Charge Transfer in Beryllium Bonds andCooperativity of Beryllium and Halogen Bonds.- 17. A Complete NCI Perspective: From New Bonds toReactivity.- 18. Diversity ofthe Nature of the Nitrogen-Oxygen Bond in Inorganic and Organic Nitrites in theLight of Topological Analysis of Electron Localisation Function (ELF).- 19.Quantum Chemical Topology in the Fieldof Quasirelativistic Quantum Calculations.
Erscheint lt. Verlag | 22.4.2018 |
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Reihe/Serie | Challenges and Advances in Computational Chemistry and Physics |
Zusatzinfo | IX, 586 p. 248 illus., 81 illus. in color. |
Verlagsort | Cham |
Sprache | englisch |
Maße | 155 x 235 mm |
Gewicht | 9975 g |
Themenwelt | Mathematik / Informatik ► Mathematik ► Geometrie / Topologie |
Naturwissenschaften ► Chemie ► Physikalische Chemie | |
Schlagworte | discrete topology • Dynamic Field Theory • graph theory • Huckel Topology • Quantum Chemical Topology • The First Book to feature Complimentary Topologica • The First Book to feature Complimentary Topological Methods |
ISBN-10 | 3-319-80474-X / 331980474X |
ISBN-13 | 978-3-319-80474-3 / 9783319804743 |
Zustand | Neuware |
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