MolSSI/Tapia Center Webinar: Dr. Daniel Smith

The Richard E. Tapia Center for Excellence and Equity at Rice University sponsored a webinar featuring MolSSI Software Scientist, Dr. Daniel Smith, on Thursday, March 22nd, at 4:00pm EDT.

The webinar recording is available here:

As scientists routinely work on an increasingly smaller scale, we continuously find and explore phenomena that are sometime quite counterintuitive to our perception of the world. At these extremely small scales it becomes difficult for experimental techniques to truly elucidate the mechanics of interaction at the atomic or molecular level. To assist with the understanding of these interaction we can pull from a diverse theoretical toolbox. At the smallest and most accurate scale we apply full models of quantum mechanics to the molecules of interest; while accurate, these methods are limited to relatively small molecules. To move to larger systems, such as proteins or nanostructures, models resembling Newtonian physics are used. Finally, at the most abstract level, models that discard the full three-dimensional picture of the world and instead focus on the correlation between general molecular features and activity are discussed.

Daniel Smith received a B. S. in Chemistry from the College of Charleston and a Ph.D. in Chemistry from Auburn University. He then went on to work on computational software in a post-doctoral position at the Georgia Institute of Technology before moving to MolSSI.

Throughout his career he has focused on building open-source software through a variety of community projects. In particular, he is known for his work on the Psi4 ( quantum chemistry package and the associated Psi4NumPy educational framework for quantum chemistry (

At MolSSI he is working on the quantum chemistry database project, the goal of which is to democratize data within the quantum chemistry regime. In addition, he is responsible for the educational side of MolSSI — running multiple schools and bootcamps per year. He is also a a certified Software Carpentry instructor and teaches introductory scientific software at universities across the country.