Members
Dr. Yuezhi Mao (the PI)
Kristen Wang Romero
Postdoc Research Associate
Research interest: ML prediction of absorption and emission spectra; MLP for excited-state dynamics
Luna Huynh
JDP student, Computational Sci.
Research interest: computational modeling of chemical reactions
Nilay Kanova Dogan
JDP student, Chemistry (joint with the Gustafson lab)
Research interest: noncovalent interactions in catalysis
Wyatt Mathers
MS student, Chemistry
Research interest: understanding chirality in catalysis
Vayle Vera Cruz
Post-baccalaureate researcher (joint with the Gu lab)
Research interest: modeling electrocatalytic conversion of organic compounds
Gabriela Contreras
Undergraduate student, Biochem (joint with the Huxford lab)
Research interest: EDA methods for electronic excited states
David Roberts
Undergraduate student, Chemical Physics
Research interest: investigating H-bonding systems
Blaise Duncan
Undergraduate student, Computer Science
Research interest: ML prediction of spectra
Mateo Contreras
Undergraduate student, Chemistry
Research interest: TBD
The Mao lab is looking for new members (students and postdoc scholars) with a background in chemistry, physics, computer science, or other related quantitative areas to join the team. Students and postdocs will acquire the following skills through research in the Mao lab: (i) usage of computational chemistry software packages for electronic structure calculations (Q-Chem, ORCA, CP2K, etc.) and molecular dynamics simulations (e.g., AMBER, GROMACS); (ii) data processing, analysis, and visualization using Python or other tools; (iii) construction of machine-learning models using Python and specialized featurization schemes for chemical systems; (iv) coding in the Q-Chem program (mainly in C++) for the development of advanced electronic structure methods. For additional information, please contact Dr. Mao at ymao2@sdsu.edu.