Peng Xu

Peng Xu is an Assistant Adjunct Professor at the Ames Laboratory of US DOE, affiliated with Iowa State University. His research develops computational methodologies to model complex interfacial processes across multiple scales, focusing on quantum chemistry and high-performance computing implementations.

Research spans quantum mechanical algorithms, molecular fragmentation methods, GPU-accelerated computing, and force field development. Recent publications demonstrate advances in protein-ligand binding calculations, catalytic surface interactions, and exascale computing portability.

Contact via pxu@iastate.edu or phone (515-294-6342).