Dear colleagues

 

I am happy to announce that a new book entitled Chemistry at the Frontier with Physics and Computer Science - Theory and Computation (Elsevier, 2022) by Sergio Rampino is available in print and electronic format at the following links: Elsevier, Amazon (preview available on Google Books).

 

The book is an introduction to theoretical and computational chemistry that aims at framing chemistry between its neighbouring disciplines physics and computer science, while at the same time offering practical examples of how to solve a chemical problem from a theoretical and computational perspective, all the way down from theory to computation. Taking the two central concepts of chemical reaction and chemical bonding as leading themes, the two sides of the Born-Oppenheimer approximation - nuclear-dynamics and electronic-structure - are explored on an equal footing, with reference to classical mechanics, quantum mechanics and relativistic theory. For a choice of three physical problems (wavepacket dynamics, Hartree-Fock equations, electron-cloud redistribution) a detailed account from theory to implementation is given with guidance to programming in modern Fortran. Contemporary challenges due to the connections of chemistry and computer science including virtual reality, data-driven chemistry and open science, are addressed in the final part of the book.

 

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

 

 

Sergio Rampino