MIT Department of Chemistry
Cambridge, MA 02139
mit.edu email: shuhaow
Year joined: 2013
|2013||Postdoctoral Researcher||University of California, Riverside||Advisor: Gregory Beran|
|2010||PhD in Physical Chemistry||Dalian Institute of Chemical Physics, Chinese Academy of Sciences||Advisors: Ke-Li Han and Guozhong He|
|2005||Course Study in Chemical Physics||University of Science and Technology of China|
|2004||BSc in Electronic Science and Technology||Dalian University of Technology|
I am interested primarily in several aspects related to organic photovoltaic design. Our group has primarily characterized both singlet fission and triplet diffusion through many simulations; however, we have yet to say much about the mechanisms of these processes. I am studying the mechanism of singlet fission and the anisotropic transport properties of excitons in organic semiconductors. I also have an interest in exciton spin in organic LED devices.
Molecular Organic Structure Prediction
Previously, I have developed a fragment-based QM/MM method for accurate and affordable lattice energy and gradient calculations in molecular organic crystals. I am currently developing a constrained evolutionary algorithm for global optimization. I hope to apply this algorithm in order to predict the crystal structures of organic crystals, in order to understand more about the properties of organic semiconductor devices for exciton mobility. I also have an interest in the pharmaceutical crystal polymorphism and pharmaceutical cocrystals.
Physically-motivated Force Fields
I am interested in developing physically-motivated polarizable molecular dynamics force fields through on-the-fly force matching. The force fields are parameterized using symmetry-adapted perturbation theory based on multipole moments, high-frequency and low-frequency dielectric responses, and dispersion coefficients.