In a presentation, entitled “Computational Chemistry as a Time-Traveller’s Tool”, Valentina discusses how her molecular modeling techniques allow studying phenomena that occurred millions of years ago, that lead to the transition from geo- to biochemistry. She then demonstrates how the same methods, used to address fundamental questions, can also be applied to today’s problems of industrial interest, such as enhanced oil recovery and synthesis of high surface materials. All these processes are driven by interactions between organic molecules and layered materials under conditions difficult to reproduce through experiment alone.