SaM Research Faculty Candidate: Barry Moore

university at buffalo, state university of new york

Adventures in Computational Chemistry and Programming

Thursday, December 3, 2015 at 1:00 PM


Understanding the interplay of Computer Programming in Computational Chemistry: A journey from implementing Spin-Orbit Time-Dependent Density Functional Theory in Fortran to manipulating Gaussian cube files in the Python shell to orbital overlaps and unitary transformations in C++.​