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Elsevier

Chemistry at the Frontier with Physics and Computer Science

Theory and Computation

  • 1st Edition - May 16, 2022
  • Latest edition
  • Author: Sergio Rampino
  • Language: English

Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effective… Read more

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Description

Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical examples on how to solve a chemical problem from a theoretical and computational perspective, going from theory to models, methods and implementation. Sections cover both sides of the Born-Oppenheimer approximation (nuclear dynamics and electronic structure), chemical reactions, chemical bonding, and cover theory to practice on three related physical problems (wavepacket dynamics, Hartree-Fock equations and electron-cloud redistribution).

Drawing on the interdisciplinary knowledge of its expert author, this book provides a contemporary guide to theoretical and computational chemistry for all those working in chemical physics, physical chemistry and related fields.

Key features

  • Combines a ‘big picture’ overview of chemistry as it relates to physics and computer science, including detailed guidance on tackling chemistry problems from both theoretical and computational perspectives
  • Treats nuclear dynamics and electronic structure on the same footing in discussions of the Born-Oppenheimer approximation
  • Includes examples of scientific programming in modern Fortran for problems related to the modeling of chemical reaction dynamics and the analysis of chemical bonding

Readership

Students and researchers in theoretical, physical and computational chemistry, chemical physics, physics and computer science

Table of contents

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

Product details

  • Edition: 1
  • Latest edition
  • Published: May 16, 2022
  • Language: English

About the author

SR

Sergio Rampino

Sergio Rampino was born in Mesagne (Apulia, Italy) in 1984. He graduated with honors in Chemistry (2007) and Italian Language and Literature (2012) at the University of Perugia (Umbria, Italy), where he also obtained his PhD in Chemistry (2011). In 2017 he was appointed lecturer in Theoretical and Computational Chemistry at the Scuola Normale Superiore in Pisa, where he presently teaches to both undergraduate and PhD students. His research, partly carried out at several European research and computing centres, has focused on several topics of general, physical and inorganic chemistry ranging from the quantum dynamics of elementary reactions to relativistic density-functional theory, the analysis of chemical bonding, and the use of virtual-reality technology for chemistry. In 2016 he was awarded the 'Eolo Scrocco' prize by the Division of Theoretical and Computational Chemistry of the Italian Chemical Society.
Affiliations and expertise
Lecturer, Theoretical and Computational Chemistry, Scuola Normale Superiore in Pisa, Italy

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