Qin Wu

Brookhaven National Laboratory

Center for Functional Nanomaterials
Bldg. 735, Room 1004
P.O. Box 5000
Upton, NY 11973-5000

(631) 344-2641
qinwu@bnl.gov

Expertise | Education | Appointments | Publications | Awards

Expertise

• Quantum chemistry methods
• Electron transfer
• Catalysis modeling
• Organic electronic materials

Education

• Peking University       B.S. 1999 Chemistry                                                 
• Duke University         Ph.D. 2004 Chemistry                         Advisor: Prof. Weitao Yang
• M.I.T.                          Postdoc, 2004-2008 Chemistry          Advisor: Prof. Troy Van Voorhis

Professional Appointments

• 2013 – present            Scientist, Center for Functional Nanomaterials, Brookhaven National Laboratory
• 2010 – 2013                Associate Scientist, Center for Functional Nanomaterials, Brookhaven National Laboratory
• 2008 – 2010                Assistant Scientist, Center for Functional Nanomaterials, Brookhaven National Laboratory

Selected Publications

• Chaka MD, Mekonnen YS, Wu Q, Geffe CA (2023) Advancing energy storage through solubility prediction: leveraging the potential of deep learning. Physical Chemistry Chemical Physics 25:31836–31847. https://doi.org/10.1039/d3cp03992g
• Wu Q, Avanesian T, Qu X, Van Dam H (2022) PolyODENet: Deriving mass-action rate equations from incomplete transient kinetics data. The Journal of Chemical Physics 157:. https://doi.org/10.1063/5.0110313
• Yu H, Lu D, Wu Q, Wei T-C (2022) Geometric quantum adiabatic methods for quantum chemistry. Physical Review Research 4:. https://doi.org/10.1103/physrevresearch.4.033045
• Huang Z, Cuniberto E, Park S, et al (2022) Mechanisms of Interface Cleaning in Heterostructures Made from Polymer-Contaminated Graphene. Small 18:. https://doi.org/10.1002/smll.202201248
• Wu Q, Wang G, Liu M (2022) On the Sensitivity to Density-Functional Approximations for CO Binding Energies of Single-Atom Catalysts in Nitrogen-Doped Graphene. ChemPhysChem 23:. https://doi.org/10.1002/cphc.202100787
• Liu M, Hybertsen MS, Wu Q (2020) A Physical Model for Understanding the Activation of MoS 2 Basal-Plane Sulfur Atoms for the Hydrogen Evolution Reaction. Angewandte Chemie International Edition 59:14835–14841. doi: 10.1002/anie.202003091
• Aprà E, Bylaska EJ, de Jong WA, et al (2020) NWChem: Past, present, and future. The Journal of Chemical Physics 152:. https://doi.org/10.1063/5.0004997
• Han L, Song S, Liu M, et al (2020) Stable and Efficient Single-Atom Zn Catalyst for CO2 Reduction to CH4. Journal of the American Chemical Society 142:12563–12567. https://doi.org/10.1021/jacs.9b12111
• Tian C, Kasavajhala K, Belfon KAA, Raguette L, Huang H, Migues AN, Bickel J, Wang Y, Pincay J, Wu Q, Simmerling C (2019) ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution. Journal of Chemical Theory and Computation 16:528–552. doi: 10.1021/acs.jctc.9b00591
• Zhang J, Tian X, Liu M, Guo H, Zhou J, Fang Q, Liu Z, Wu Q, Lou J (2019) Cobalt-Modulated Molybdenum–Dinitrogen Interaction in MoS2 for Catalyzing Ammonia Synthesis. Journal of the American Chemical Society 141:19269–19275. doi: 10.1021/jacs.9b02501

Awards & Recognition

• 2018    Brookhaven National Laboratory Spotlight Award  
• 2017    Brookhaven National Laboratory Spotlight Award