David Sherrill

David Sherrill is a Regents' Professor in the School of Chemistry and Biochemistry at the Georgia Institute of Technology with a joint appointment in the College of Computing. As of January 2025, he serves as interim executive director of the Georgia Tech Institute for Data Engineering and Science (IDEaS), supporting interdisciplinary research in data science and high-performance computing across campus.

His educational background includes a B.S. in Chemistry from MIT (1992), a Ph.D. in Chemistry from the University of Georgia (1996), and an NSF Postdoctoral Fellowship at UC Berkeley (1996-1999) working under Martin Head-Gordon.

Sherrill's research focuses on ab initio electronic structure theory development and non-covalent interaction analysis across diverse chemical systems. His group pioneers methods like symmetry-adapted perturbation theory (SAPT) to dissect electrostatic, dispersion, and exchange-repulsion effects in drug binding, biomolecular structures, organic crystals, and organocatalysis. They specialize in generating high-accuracy quantum datasets for machine learning applications and developing the open-source Psi4 quantum chemistry software used globally.

Recent publications reveal a strategic shift toward integrating quantum chemistry with machine learning—evident in tools like SparcleQC for automated protein-ligand studies and physics-aware neural networks for binding energy prediction—while maintaining rigorous benchmarking against coupled-cluster theory. The work increasingly targets crystal lattice energy prediction and anharmonic vibrational analysis with practical applications in drug design.

• Elected Member, International Academy of Quantum Molecular Science (2024)
• Herty Medal for Outstanding Contributions (2023)
• Fellow of AAAS, American Chemical Society, and American Physical Society
• National Science Foundation CAREER Award (2001)
• Camille and Henry Dreyfus New Faculty Award (1999)

Sherrill actively mentors doctoral students including Caroline Glick (Ph.D. 2024), Philip Nelson (Ph.D. 2024), and current researchers like Izzy Berry (CRIDC poster award winner). His group receives sustained funding from NSF and ACS programs, supporting projects such as the BioFragment Database (BFDb) and CrystaLattE software for molecular crystal analysis. As associate director of IDEaS since 2016, he has secured resources for interdisciplinary computational infrastructure while advancing quantum chemistry methodology.

The Sherrill Research Group operates from the Molecular Science and Engineering Building at Georgia Tech, maintaining active collaborations with national labs and industry partners. They contribute to Psi4's development while leading initiatives like the Supercomputing Conference participation and the Southeastern Regional ACS symposium honoring Sherrill's Herty Medal achievement.