Contact Information

MIT Department of Chemistry
Room 6-234
Cambridge, MA 02139 email: shuhaow

Year joined: 2013
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2013Postdoctoral ResearcherUniversity of California, RiversideAdvisor: Gregory Beran
2010PhD in Physical ChemistryDalian Institute of Chemical Physics, Chinese Academy of SciencesAdvisors: Ke-Li Han and Guozhong He
2005Course Study in Chemical PhysicsUniversity of Science and Technology of China
2004BSc in Electronic Science and TechnologyDalian University of Technology

Research Interests

Organic Semiconductors

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.

Page last modified on September 03, 2014, at 11:43 AM