The Resource Applications of Topological Methods in Molecular Chemistry, edited by Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani, (electronic resource)

Applications of Topological Methods in Molecular Chemistry, edited by Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani, (electronic resource)

Label
Applications of Topological Methods in Molecular Chemistry
Title
Applications of Topological Methods in Molecular Chemistry
Statement of responsibility
edited by Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani
Contributor
Editor
Editor
Subject
Language
  • eng
  • eng
Summary
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
Member of
Dewey number
540
http://bibfra.me/vocab/relation/httpidlocgovvocabularyrelatorsedt
  • XMc3AWkY_as
  • k5r30rQt47A
  • 4kbM8AnuUA4
  • NDmPkQfJ2OQ
Language note
English
LC call number
QD450-801
Literary form
non fiction
Nature of contents
dictionaries
http://library.link/vocab/relatedWorkOrContributorName
  • Chauvin, Remi.
  • Lepetit, Christine.
  • Silvi, Bernard.
  • Alikhani, Esmail.
Series statement
Challenges and Advances in Computational Chemistry and Physics,
Series volume
22
http://library.link/vocab/subjectName
  • Chemistry
  • Topology
  • Theoretical and Computational Chemistry
  • Topology
Label
Applications of Topological Methods in Molecular Chemistry, edited by Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani, (electronic resource)
Instantiates
Publication
Note
Description based upon print version of record
Bibliography note
Includes bibliographical references at the end of each chapters and index
Carrier category
online resource
Carrier category code
cr
Content category
text
Content type code
txt
Contents
Part I. Topological Methods : Definition, State of the Art and Prospects -- 1. On quantum chemical topology -- 2. Localization-Delocalization and Electron Density-Weighted Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory -- 3. Extending the Topological Analysis and Seeking the Real-Space Subsystems: The Case of Non-Coulombic Systems with Homogenous Potential Energy Functions -- 4. Exploring Chemistry Through the Source Function for the Electron and Spin Densities -- 5. Emergent Scalar and Vector Fields in Quantum Chemical Topology -- 6. Topology of Quantum Mechanical Current Density Vector Fields Induced in a Molecule by Static Magnetic Perturbations -- 7. Topological Analysis of the Fukui Function -- 8. Topological Tools for the Study of Families of Reaction Mechanisms: the Fundamental Groups of Potential Surfaces in the Universal Molecule Context -- 9. Quantum Chemical Topology Approach for Dissecting Chemical Structure and Reactivity -- Part II. Topological Methods for the Characterization of π-Electron Delocalization and Aromaticity -- 10. Paradise Lost - π-Electron Conjugation in Homologs and Derivatives of Perylene -- 11. Rules of Aromaticity -- 12. Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method -- 13. Magnetic Properties of Conjugated Hydrocarbons from Topological Hamiltonians -- Part III. Topological Methods for the Characterization of Weak Bonding Interactions -- 14. What Can be Learnt from a Location of Bond Paths and from Electron Density Distribution? -- 15. Following Halogen Bonds Formation with Bader’s Atoms-in-Molecules Theory -- 16. Charge Transfer in Beryllium Bonds and Cooperativity of Beryllium and Halogen Bonds -- 17. A Complete NCI Perspective: From New Bonds to Reactivity -- 18. Diversity of the Nature of the Nitrogen-Oxygen Bond in Inorganic and Organic Nitrites in the Light of Topological Analysis of Electron Localisation Function (ELF) -- 19. Quantum Chemical Topology in the Field of Quasirelativistic Quantum Calculations.
Dimensions
unknown
Edition
1st ed. 2016.
Extent
1 online resource (582 p.)
Form of item
online
Isbn
9783319290225
Media category
computer
Media type code
c
Other control number
10.1007/978-3-319-29022-5
Specific material designation
remote
System control number
  • (CKB)3710000000649157
  • (EBL)4509220
  • (SSID)ssj0001665706
  • (PQKBManifestationID)16454777
  • (PQKBTitleCode)TC0001665706
  • (PQKBWorkID)15000383
  • (PQKB)10798089
  • (DE-He213)978-3-319-29022-5
  • (MiAaPQ)EBC4509220
  • (EXLCZ)993710000000649157
Label
Applications of Topological Methods in Molecular Chemistry, edited by Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani, (electronic resource)
Publication
Note
Description based upon print version of record
Bibliography note
Includes bibliographical references at the end of each chapters and index
Carrier category
online resource
Carrier category code
cr
Content category
text
Content type code
txt
Contents
Part I. Topological Methods : Definition, State of the Art and Prospects -- 1. On quantum chemical topology -- 2. Localization-Delocalization and Electron Density-Weighted Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory -- 3. Extending the Topological Analysis and Seeking the Real-Space Subsystems: The Case of Non-Coulombic Systems with Homogenous Potential Energy Functions -- 4. Exploring Chemistry Through the Source Function for the Electron and Spin Densities -- 5. Emergent Scalar and Vector Fields in Quantum Chemical Topology -- 6. Topology of Quantum Mechanical Current Density Vector Fields Induced in a Molecule by Static Magnetic Perturbations -- 7. Topological Analysis of the Fukui Function -- 8. Topological Tools for the Study of Families of Reaction Mechanisms: the Fundamental Groups of Potential Surfaces in the Universal Molecule Context -- 9. Quantum Chemical Topology Approach for Dissecting Chemical Structure and Reactivity -- Part II. Topological Methods for the Characterization of π-Electron Delocalization and Aromaticity -- 10. Paradise Lost - π-Electron Conjugation in Homologs and Derivatives of Perylene -- 11. Rules of Aromaticity -- 12. Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method -- 13. Magnetic Properties of Conjugated Hydrocarbons from Topological Hamiltonians -- Part III. Topological Methods for the Characterization of Weak Bonding Interactions -- 14. What Can be Learnt from a Location of Bond Paths and from Electron Density Distribution? -- 15. Following Halogen Bonds Formation with Bader’s Atoms-in-Molecules Theory -- 16. Charge Transfer in Beryllium Bonds and Cooperativity of Beryllium and Halogen Bonds -- 17. A Complete NCI Perspective: From New Bonds to Reactivity -- 18. Diversity of the Nature of the Nitrogen-Oxygen Bond in Inorganic and Organic Nitrites in the Light of Topological Analysis of Electron Localisation Function (ELF) -- 19. Quantum Chemical Topology in the Field of Quasirelativistic Quantum Calculations.
Dimensions
unknown
Edition
1st ed. 2016.
Extent
1 online resource (582 p.)
Form of item
online
Isbn
9783319290225
Media category
computer
Media type code
c
Other control number
10.1007/978-3-319-29022-5
Specific material designation
remote
System control number
  • (CKB)3710000000649157
  • (EBL)4509220
  • (SSID)ssj0001665706
  • (PQKBManifestationID)16454777
  • (PQKBTitleCode)TC0001665706
  • (PQKBWorkID)15000383
  • (PQKB)10798089
  • (DE-He213)978-3-319-29022-5
  • (MiAaPQ)EBC4509220
  • (EXLCZ)993710000000649157

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