Yale University
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Longzhu Shen, PhD

Photo: Longzhu  Shen PhD

Postdoctoral Associate

Ph.D., in Chemistry, Carnegie Mellon University
M.S., in Computational Biology, Beijing University of Technology, China
B.S., in Biochemistry, Northwest University, China

Longzhu Shen joined in Dr. Paul Anastas' research group as a postdoc associate. He is particularly enthusiastic about engaging theoretical computation and statistical inference in benign molecular design. During his doctoral work at Carnegie Mellon University, longzhu has carried out a number of theoretical studies on high-valent transition metal complexes with the aim of excavating the fundamental principles of catalysis and shedding light on improving the performance for a group of green catalysts. He developed a simple and effective theoretical model that incorporated the nuclear tunneling effect into the classical transition state theory. The model allows for a better assessment of the reactivity of a Fe(V)-O species in mediating the C-H bond activation process and prediction of absolute rate constants outside the experimental accessible temperature range.

In another project, longzhu reconciled the paradoxical spectroscopic observations of many Co-containing coordination complexes and proposed a ligand design strategy to achieve desired electronic configurations. Currently, his research focuses on the in silico study of the molecular mechanisms of oxidative stress with the aim of extracting guiding principles based on the research findings to design chemicals with minimal potentials to incur this adverse effect.

In addition, he has interest in investigating the molecular mechanism for catalytic water splitting and solar energy harvesting. He also would love to embrace the potential collaboration opportunities with other colleagues in the center on various toxicity and sustainability related research subjects.

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