Chemistry at the frontier with physics and computer science : theory and computation /: theory and computation. (2022)

• Record Type: Book
• Further Information: Note: Sergio Rampino.
• Authors: Rampino, Sergio
• Contents: Biography Preface 1. Introduction and scope Part I: Physics and chemistry 2. The physics of molecular systems 3. Chemical concepts and their physical counterpart 4. A brief historical account Part II: Nuclear dynamics and chemical reactions 5. Reactive collisions 6. The potential-energy surface 7. Theoretical treatments 8. From theory to computing: collinear reactive scattering with real wavepackets 9. From reaction dynamics to chemical kinetics 10. Application: C + CH+ -> C2+ + H: an astrochemical reaction 11. Towards complexity Part III: Electronic structure and chemical bonding 12. The wavefunction and the electron density 13. From theory to computing: the Hartree-Fock model 14. The atom and the bond 15. From theory to computing: analyzing the electron-charge redistribution 16. Application: donation and backdonation in coordination chemistry 17. Relativity and chemistry Part IV: Chemistry and Computer Science 18. Scientific computing 19. Virtual reality 20. Data-driven chemistry 21. Towards open molecular science Concluding Remarks Bibliography Index
• Publisher Details: Amsterdam : Elsevier
• Publication Date: 2022
• Extent: 1 online resource
• Subjects: 542.85; Computational chemistry; Chemistry, Physical and theoretical; Physics
• Languages: English
• ISBNs: 9780323908665
• Related ISBNs: 9780323908658
• Notes: Note: Description based on CIP data; resource not viewed.
• 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.