This 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.
This 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.
Produktdetails
Produktdetails
Challenges and Advances in Computational Chemistry and Physics 22
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+.
Inhaltsangabe
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.
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.
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