General Lab Information

Qin Wu

Chemist, Theory/Computation, Center for Functional Nanomaterials

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

Preferred Gender Pronouns (PGPs): he, him, his

Expertise | Research | Education | Appointments | Publications


Expertise

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

Research Activities

We have a strong record in developing novel quantum chemistry methods in density functional theory.  Our most recent development is a density-based energy decomposition analysis for intermolecular interactions.  We are also experts in constrained density functional theory and its application to electron transfer; for instances, electronic processes in organic materials, such as the generation, separation and transport of charges in organic photovoltaics and thin film transistors.  Our current research is focused on building models for better understanding of activities in heterogeneous catalysis, in particular of two-dimensional catalytic materials.

Education

  • B.S.: Peking University, Chemistry Major
  • PhD: Duke University
    • Dissertation Title: Improvement of the Exchange-Correlation Functional in Density Functional Theory

Professional Appointments

  • Staff scientist, Center for Functional Nanomaterials, Brookhaven National Laboratory, 2008-present
  • Postdoc Researcher, Department of Chemistry, Massachusetts Institute of Technology, 2004-2008

Selected Publications

  • 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
  • Liu M, Shao Y, Wu Q (2020) Charge reduction in ions in the ionic liquid 1-ethy-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide on the Au(111) surface. Theoretical Chemistry Accounts. doi: 10.1007/s00214-019-2527-x
  • 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
  • Liu M, Xin H, Wu Q (2019) Unusual strain effect of a Pt-based L10 face-centered tetragonal core in core/shell nanoparticles for the oxygen reduction reaction. Physical Chemistry Chemical Physics 21:6477–6484. doi: 10.1039/c8cp06756b
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

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