Roberto Olivares

Roberto Olivares-Amaya

Postdoctoral Researcher
Department of Chemistry
Princeton University

Office: M-104

Telephone: (617) 496-8221
E-mail: ro3 [at]
Address: Dept. of Chemistry, Princeton, NJ 08544

Ph. D., Chemical Physics, Harvard University, 2012
A. M., Chemistry, Harvard University, 2010.
B. Sc., Chemistry, with “Mención Honorífica”, Universidad Nacional Autónoma de México (UNAM), December 2006.

Research Interests
  • Organic Solar Cells: Electronic properties of conjugated polymers. (Help us find better photovoltaic cells at the Clean Energy Project
  • Surface Enhanced Raman Scattering (SERS): Mainly studying the of the chemical effect of SERS.
  • Computational Chemistry: Coding to adapt the use of modern technologies (Graphics Processing Units (GPUs, Distributed Computing) for the use of chemistry

  1. Roberto Olivares-Amaya , Dmitrij Rappoport, Philip Munoz, Paul Peng, Eric Mazur and Alán Aspuru-Guzik, Can Mixed-Metal Surfaces Provide an Additional Enhancement to SERS?, Journal of Physical Chemistry C 2012, 116, 15568–15575.
  2. Mark Watson, Dmitrij Rappoport, Elizabeth M.Y. Lee, Roberto Olivares-Amaya and Alán Aspuru-Guzik, Electronic structure calculations in arbitrary electrostatic environments Journal of Chemical Physics. 2012, 136, 024101.
  3. Roberto Olivares-Amaya , Carlos Amador-Bedolla, Johannes Hachmann , Sule Atahan-Evrenk, Roel S. Sánchez-Carrera, Leslie Vogt, and Alán Aspuru-Guzik. Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics Energy and Environmental Science. 2011, 4, 4849-4861 Download here.
  4. Johannes Hachmann, Roberto Olivares-Amaya , Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel Sanchez-Carrera, Aryeh Gold-Parker, Leslie Vogt, Anna Brockway, and Alan Aspuru-Guzik. The Harvard Clean Energy Project: Large-scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid, Journal of Physical Chemistry Letters. 2011, 2, 2241-2251. Download here.
  5. Roberto Olivares-Amaya, Michael Stopa, Xavier Andrade, Mark Watson, and Alan Aspuru-Guzik Anion stabilization in electrostatic environments. Journal of Physical Chemistry Letters 2011, 2, 682-688
  6. David G. Tempel, Mark A. Watson, Roberto Olivares-Amaya and Alan Aspuru-Guzik, Theory of Excitation Broadening using Time-Dependent Density Functional Theory for Open Quantum Systems.. Journal of Chemical Physics 2011, 134, 074116 . Preprint available at arxiv:1004.0189
  7. Mark A. Watson, Roberto Olivares-Amaya, Richard Edgar and Alán Aspuru-Guzik. Accelerating correlated quantum chemistry calculations using graphical processing units, Computers in Science and Engineering. 2010, 12, 40-51.
  8. Roberto Olivares-Amaya*, Mark A. Watson*, Richard Edgar, Leslie Vogt, Yihan Shao and Alán Aspuru-Guzik. Accelerating correlated quantum chemistry calculations using graphical processing units and a mixed-precision matrix multiplication library Journal of Chemical Theory and Computation , 2010, 6, 135-144.
  9. Semion Saikin, Roberto Olivares-Amaya, Dmitrij Rappoport, Michael Stopa and Alán Aspuru-Guzik. On the chemical bonding effects in the Raman response: Benzenethiol adsorbed on silver clusters, Physical Chemistry Chemical Physics. 2009, 11, 9401-9411.
  10. Roberto Olivares-Amaya, Romelia Salomon-Ferrer, William A. Lester Jr., and Carlos Amador-Bedolla, Creation of a GUI for Zori, a Quantum Monte Carlo program, using Rappture, Computing in Science and Engineering, 2009, 1, 41-47.
  11. L. Vogt*, Roberto Olivares-Amaya*, S. Kermes, Y. Shao, C. Amador-Bedolla, A. Aspuru-Guzik Accelerating resolution-of-the-identity second-order Moller-Plesset calculations using graphical processing units, Journal of Physical Chemistry A, 2008, 112, 2049-2057.