Binh Khanh Mai

Research Assistant Professor

Dr. Mai's research leverages computational chemistry and machine learning to elucidate mechanisms and design efficient catalysts for homogeneous and enzymatic reactions.

Pei-Pei Xie

Postdoctoral Scholar

Dr. Xie’s research focuses on elucidating the reaction mechanisms and design principles underlying homogeneous and enzymatic catalysis.

Shengchun Wang

Postdoctoral Scholar

Shengchun’s research interests focus on integrating computational chemistry and artificial intelligence to parameterize catalytic intermediates and develop predictive models for catalysis.

Shijia Li

Postdoctoral Scholar

Shijia’s research employs computational strategies to elucidate reaction mechanisms and enable the rational catalyst design in transition-metal catalysis.

Hengye Xiang

Graduate Student

Combining machine learning, quantum mechanical calculations and molecular dynamics simulations to elucidate reaction mechanism and discover new molecules.

Turki M. Alturaifi

Graduate Student

Turki's research aims to accelerate reaction discovery by understanding mechanisms and leveraging data science for data-driven approaches.

Ruiqi Ding

Graduate Student

Ruiqi’s research integrates experimental and computational chemistry to uncover reaction mechanisms and enable the development of new reaction methodologies.

Mithun C. Madhusudhanan

Graduate Student

Mithun’s research probes conformational flexibility in homogeneous catalysis using molecular dynamics and enhanced sampling to uncover mechanisms and predict selectivity.

Christian D. Knox

Graduate Student

Christian’s research leverages computational chemistry to elucidate the reaction mechanisms, reactivity, and selectivity of unusual alkene chemistry.

Katherina Murcek

Graduate Student

Katherina’s research utilizes computational chemistry to elucidate reaction mechanisms and important substrate-enzyme interactions in metalloredox radical biocatalytic reactions.

Grace E. Scofield

Graduate Student

Grace’s research investigates reactivity and selectivity in a variety of biomimetic reactions in medicinal chemistry and transition metal catalysis.

Haleigh I. Bos

Graduate Student

Haleigh’s research is at the intersection of experimental and computational chemistry where she works on generating predictive models for asymmetric catalysts and Diels-Alder reactions.

Xiangyu (Jack) Zhang

Graduate Student

Jack's research focuses on utilizing computational tools to understand the mechanism for homogeneous and enzymatic catalysis.

Corrinne E. Stahl

Graduate Student

Corrinne’s research utilizes computational chemistry to select and ultimately synthesize 6,12-guiadoline analogs that are highly selective and reactive towards their target protein.

Gessica M. Adornato

Graduate Student

Gessica uses molecular dynamics simulations to inform de novo protein catalyst design.

Seth O. Fremin

Graduate Student

Seth uses computational modeling and machine learning to study radical-mediated reactivity in transition-metal and photocatalysis, enabling predictive catalyst design.