Bio-X Affiliated Faculty

Dr. Martinez's group is focused on developing the ability to design molecular systems with desired functions from first principles. One of the major obstacles in this quest has been the need for methods that are both accurate and computationally efficient so that a large portion of chemical space can be sampled and explored. In particular, they envision that theory and computation are poised to successfully design light-driven and force-driven molecular devices. The work they do in the group falls roughly into four general categories-excited-state dynamics, development of quantum chemistry codes for application on graphical processing units (GPUs), chemistry under mechanical stress or mechanochemistry, and development of explicitly correlated ab initio methods.