Chemistry at the Frontier with Physics and Computer Science: Theory and

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.

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

> 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