Methodological advancement in wave function theory and DFT, paired with ever increasing computational capacities have ushered in a new era of chemical space exploration. Therefore, it is important to develop computational tools that allow to systematize and automatize the exploration process, in order to generate and interpret the new chemical data in a meaningful and accurate way. These tools can be classified as second layer software, which are build on top of existing quantum chemistry packages. In this talk I will show an application of this approach using the study of the potential energy surface of the ring-opening polymerization reaction of lactones.
Host: Prof David Sherrill (firstname.lastname@example.org)