Skip to main content

Chris Chang is a senior scientist with NREL's Computational Science Center. He recently led the benchmarking effort for the Eagle high-performance computing (HPC) procurement and development of the technical requirements for the ESIF-HPC-3 procurement. He has worked on complex electronic structure of transition metal systems, macromolecular dynamics, comparative chemical bonding analysis, electron transfer, and HPC for systems biochemistry. His current activities include assessment of quantum computing potential; research on electronic structure for QIS; photochemical dynamics of lanthanide metal complexes; enabling complex and/or accelerated workflows for data science and simulation on local and cloud resources; and, leading the HPC User and Application Support Team.

Research Interests

New catalytic frontiers: open-shell correlated electronic structure, photochemistry, and photophysics

Energy and information flow through connected systems


Ph.D., Biochemistry, University of Wisconsin–Madison

B.S., Biochemistry, Virginia Tech

Professional Experience

NIH Kirschstein Postdoctoral Fellow, University of Florida (2000-2004)

Research Scientist, NREL (2004-present)

Associations and Memberships

Senior Member, IEEE Computer Society

Featured Work

Conversion between Triplet Pair States Is Controlled by Molecular Coupling in Pentadithiophene Thin Films, Chemical Science (2020)

Spatial Separation of Triplet Excitons Drives Endothermic Singlet Fission, Nature Chemistry (2020)

The ESIF-HPC-2 Benchmark Suite, BiD ’20 Proceedings (2020)

Computational Chemical Analysis of [FeFe] Hydrogenase H-Cluster Analogs to Discern Catalytically Relevant Features of the Natural Diatomic Ligand Configuration, The Journal of Physical Chemistry A (2011) 

Simulation, Characterization, and Optimization of Metabolic Models with the High-Performance Systems Biology Toolkit, SIAM Journal on Scientific Computing (2011) 

Parallel Application Performance on Two Generations of Intel Xeon HPC, NREL Technical Report (2015)


Molecules and Oligomers for Endothermic Singlet Fission, U.S. Appl. No. 16/840636 (2020)

Polunucleotides Encoding Oxalate Ecarboxylase from Aspergillus Niger and Methods of Use, U.S. Patent No. 6,929,940 (2003)

Awards and Honors

IEEE Denver Computer, Information Theory, and Robotics Society Award for Engineering Scholarship—HPC Systems (2019)

NREL President's Award (2011)

NIH Ruth L. Kirschstein Postdoctoral Fellowship (2002)