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Research in the Martínez Group

The Martinez 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, we envision that theory and computation are poised to successfully design light-driven and force-driven molecular devices. The work we 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.

What's New

November 2014: Watch our nanoreactor video about simulations on Urey-Miller experiments made by Lee-Ping Wang.

October 2014: The nanoreactor paper is finally out in Nature Chemistry! Read it here.

July 2014: Ed Hohenstein ties the knot with Joanna Schaefer! Wishing them the best in New York!

June 2014: Ed Hohenstein (Mtz'14) accepts an assistant professor position at City College New York. Congratulations!

April 2014: Sara Kokkila is awarded a Blue Waters Graduate Fellowship. Congratulations!