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Associate Professor of Chemistry
Associate Professor of Chemistry
Interest: Chemical, Enzyme, and Surface Reactions, Polariton Chemistry, Biomedical Imaging Probes (Bioluminescence, Chemiluminescence, Fluorescence, Photoacoustics, Positron Emission Tomography), Metal Organic Frameworks
Quote 1: As a Theoretical Chemist, I try to be a better Computational Chemist. As a Computational Chemist, I try to be a better Theoretical Chemist.
Quote 2: As a Software Developer, my mission is to make the impossible possible, and to make the possible routine. In general, I try avoiding making the routine impossible.
Quote 3: The difference between Physical Chemistry and Chemical Physics depends on whether you believe Physics and Chemistry are permutable.
EDUCATION
Ph.D., Theoretical Chemistry, University of California at Berkeley, 1997–2002
Dissertation: Linear-Scaling Methods in Density Functional Theory Calculations
Advisor: Professor Martin Head-Gordon
B.S., Chemistry, Nanjing University, China, 1989–1993
Thesis: Enumeration and Stability of Trivalent Polyhedral Clusters
Advisor: Professor Yuansheng Jiang
PROFESSIONAL EXPERIENCE
Associate Professor of Chemistry, University of Oklahoma, Norman, 2022–2025
Assistant Professor of Chemistry, University of Oklahoma, Norman, 2016–2022
Principal Scientist and Head of Developer Relations, Q-CHEM Inc., 2012–2016
Senior Scientist, Q-CHEM Inc., 2009–2012
Staff Scientist, Q-CHEM Inc., 2002–2009
Special Volunteer, National Heart, Lung, and Blood Institute, NIH, 2007–2018
ACTIVE GRANTS
NIH R35GM153297, 06/2024-05/2029
PI: Yihan Shao
Title: "Multiscale Modeling of Enzymatic Reactions and Bioimaging Probes"
NIH R44GM133270, 04/2023-03/2025
PI: Xintian Feng (Q-Chem), co-PI: Kwangho Nam (UT Arlington) and Yihan Shao
Title: “Multiscale ab initio QM/MM and Machine Learning Methods for Accelerated Free Energy Simulations”
NSF OAC-2311442, 07/2023-06/2026
PI: Yihan Shao; co-PI: Pengfei Huo (University of Rochester)
Title: “Elements: An Integrated Software Platform for Simulating Polariton Photochemical and Photo- physical Processes”
NSF CHE-2102071, 09/2021–08/2024
PI: Yihan Shao; co-PI: Zhibo Yang (OU Chemistry)
Title: “Development of Spin-Adiabatic Approaches for Studying Spin-Crossing Reaction”
COMPLETED GRANTS
NIH R01GM135392, 09/20/2019–08/31/2024
PI: Yihan Shao; co-PI: Jingzhi Pu (IUPUI)
Title: “Multiscale Modeling of Enzymatic Reactions and Firefly Bioluminescence”
NIH P30GM145423, 09/01/2022–05/31/2024, PI: Ann West
NIH Oklahoma Center for Structural Biology
Pilot Project Leader: Yihan Shao; co-PI: Rakhi Rajan (OU Chemistry)
Title: “A Combined Computational and Experimental Study of CRISPR Cas9/12a Enzyme Reaction Mechanisms”
Oklahoma Center for the Advancement of Science and Technology (OCAST) HR18-130, 07/01/2018-06/30/2021
PI: Yihan Shao
Title: “Rational Development of Selective and Potent Inhibitors to Pro-apoptotic Bax Protein”
NIH P20GM103648, 10/20/2020–06/31/2021, PI: Lin Liu
NIH Oklahoma Center for Respiratory and Infectious Diseases
Pilot Project Leader: Rakhi Rajan (OU Chemistry); co-PI: Yihan Shao
Title: “A Comprehensive Approach to Analyze Corona Viral Protein Evolution Towards Novel Drug Discovery Strategies (Pilot)”
NIH R43GM133270, 04/01/2019–03/31/2020
PI: Evgeny Epifanovsky (Q-CHEM); co-PI: Kwangho Nam (UT Arlington) and Yihan Shao
Title: “Multiscale ab initio QM/MM and Machine Learning Methods for Accelerated Free Energy Simulations”
NIH P20GM103640, 07/18/2019–09/19/2019, PI: Ann West
NIH Oklahoma Center for Structural Biology
Pilot Project Leader: Yihan Shao
Title: “Multiscale Free Energy Simulation of Enzyme Reactions (Pilot)"
Oak Ridge Associated Universities (ORAU) Powe Junior Faculty Award, 07/01/18–06/30/19
PI: Yihan Shao
Title: "Accelerated Free Energy Calculations on the Catalytic Activity of Mercuric Reductase"
NIH P20GM103640, 06/01/2018–05/31/2019, PI: Ann West
NIH Oklahoma Center for Structural Biology
Pilot Project Leader: Indrajeet Sharma (OU Chemistry); co-PI: Yihan Shao
Title: “Structure Based Design of Potent and Selective Inhibitors to Pro-apoptotic Bax/Bak (Pilot)"
Department of Energy SBIR Phase I & II, 02/2014-04/2019
PI: Yihan Shao; co-PI: Lee Woodcock (U South Florida)
Title: “Integrated Web User Interface for Multi-Scale Chemical Physics Simulations”
NIH R44GM096678, 09/2014-08/2016
PI: Yihan Shao; co-PI: Martin Head-Gordon (UC Berkeley)
Title: “Efficient Double Hybrid Density Functional Theory Algorithms for Conformational and Binding Energies”
US Army STTR Phase I, 09/2014-03/2015
PI: Eugene DePrince (Florida State); co-PI: Yihan Shao
Title: “Parallel Two-Electron Reduced Density Matrix Based Electronic Structure Software for Highly Correlated Molecules and Materials”
SERVICES AT THE UNIVERSITY OF OKLAHOMA
Chair (2024), Member (2019-2022), Graduate Recruitment and Admissions Committee, OU Department of Chemistry and Biochemistry
Chair, Theoretical Physical Chemistry Faculty Search Committee, 2024
Member, Committee A, OU Department of Chemistry and Biochemistry, 2024–2025
Chair, Department Seminar Committee, OU Department of Chemistry and Biochemistry, 2019–2023
Member, Graduate Committee, OU Department of Chemistry and Biochemistry, 2017–2020, 2021–Fall 2022, Spring 2023 (Committee Chair)
Member, Graduate Curriculum Committee, OU Department of Chemistry and Biochemsitry, 2022
OTHER SERVICES
Secretary, ACS Division of Computers in Chemistry (COMP), 2024–
Mail-in reviewer for Department of Energy Office of Science proposals, 2021–
Member of NSF Review Panels, 2021–
Member, NSF CHE, Committee of Visitors, August 2024
Ad-hoc Member, NIH MRAE, Oct 2024, March 2025; NIH ZRG1 F04A - V(20), Nov 2022; NIH MSFA, Feb 2022
Member, NIH MRAE, 2025-2029
Mail-in reviewer for Powe Junior Faculty Award proposals, 2019–
Member of Peer Review Panel, Center of Functional Nanomaterials, Brookhaven National Laboratory, 2018–2022
Co-organizer (with Pengfei Huo, Chris Giebink, Marissa Weichman, and Yu Zhang), Telluride Workshop on Polariton Chemistry and Molecular Cavity Quantum Electrodynamics, Jun 2023 and August 2025
Co-organizer (with Christine Aikens of Kansas State University), Online Seminars on "Theory and Simulation of Electronic and Optical Processes in Molecules and Materials”, 2021-2022
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