Prof. Stefan Vogt-Geisse

MoSE 3201A
Thursday, August 16, 2018 - 4:00pm to 5:00pm

Exploring chemistry with second layer software. Examples and applications

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.

Contact Information: 

Host: Prof David Sherrill (

Map of Georgia Tech

School of Chemistry & Biochemistry

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