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In Silico Lab for Catalytic Mechanisms and Design

We are a team of PhD, Masters, and undergraduate students spanning chemical engineering, chemistry, and materials science disciplines. We are interested in developing and utilizing quantum chemistry and molecular dynamics methods to establish in silico design principles for molecular, supported, and photocatalysts. We are uncovering CH activation mechanisms and constructing linear free energy relationships for designing bio-inspired copper-oxygen complexes for direct, selective, and efficient conversion of shale gas to liquid fuel. We are also characterizing electron transfer kinetics and identifying trade-offs between activity and degradation for light-assisted conversion of CO2 using organic chromophores. To address the viability question of surface catalysis at the atomic limit, we are studying the dynamic evolution of atomically dispersed precious metals on oxide supports, and their implications for hydrogen production.

  • Fall 2019

    (1st row, from left) Pranesh, Kareesa, Nick, Jacob, Selin, Bipeng. (2nd row, from left) Stephen, Zhenzhuo, Shaama

  • Fall 2019, group picnic @Shoreline Aquatic Park

    Group members with families and friends

  • Spring 2019

    (From left) Bipeng, Stephen, Jacob, Yichen, Shaama, Yujia, Zhenzhuo, Kareesa, Nick

  • Fall 2018

    (From right) Bipeng, Nick, Zhenzhuo, Miranda, Kareesa, Jacob, Stephen

  • Spring 2018

    (From left) Jacob, Joe, Miranda, Tanya, Zhenzhuo, Shaama

  • Spring 2018 Group Dinner @10E

    (From left) Joe, Jacob, Tanya, Zhenzhuo, Kareesa, Shaama, Bipeng