Hi all,
Hello from Seattle! Steven will give a practice job talk tomorrow at group
meeting (title and abstract below). There's a faculty meeting before us
that might run long so things could start a little late.
Best,
Ian
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Title: Computational chemistry for real-world problems: From in vivo
bio-imaging to organic photovoltaics
Abstract: Sustainable chemical processes have generated broad intrigue
across chemical, materials, and chemical biology communities.
Simultaneously, computational power has dramatically increased to allow
theoretical methods to emerge as an invaluable tool in organic and
materials chemistry. With a focus on copper-free strain-promoted “click”
reactions, I will describe how quantum mechanical calculations can be used
to derive general rules for de novo design of mutually orthogonal
bioorthogonal cycloadditions. Next, I will present an accurate multi-mode
methodology to simulate charge-carrier mobilities of small-molecule organic
semiconductors, such as oligothiophenes. My most recent results through the
Harvard Clean Energy Project feature a combined quantum mechanical and
machine learning approach to screen over 50,000 next-generation acceptor
materials for organic photovoltaics applications.
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