Peng Liu

Postdoctoral Scholar in Computational Chemistry and Machine Learning at the University of Pittsburgh . The Peng Liu group is hiring a postdoctoral scholar to work on computational chemistry for catalytic organic reactions, with a strong emphasis on mechanism discovery and predictive catalyst/reaction design. The project combines transition-metal catalysis , organic reaction mechanisms , biocatalysis , and machine learning to study C–H/C–C activation, alkene functionalization, cross-coupling, ligand effects, radical and photocatalytic reactions, non-covalent interactions, catalyst flexibility, and dynamics in solution. The successful candidate will use a broad computational toolkit including DFT , high-level ab initio methods, classical and ab initio molecular dynamics, enhanced sampling, QM/MM, machine-learned interatomic potentials, and graph neural networks. The work is supported by dedicated group HPC resources and is closely connected to experiments through collaborations with 50+ synthetic chemistry groups and industry partners. Eligibility highlights: PhD in computational chemistry, organic chemistry, or a related field; strong background in electronic structure calculations and/or molecular dynamics; experience with ML/data-driven modeling, programming, and experimental collaboration is highly valued. Application: submit a cover letter, CV with publication list, and reference contacts via the application link. A research statement is optional. Review begins immediately and continues until the position is filled.