General Lab Information

Xiaohui Qu

Staff Scientist, Theory/Computation, Center for Functional Nanomaterials

Xiaohui Qu

Brookhaven National Laboratory

Center for Functional Nanomaterials
Bldg. 735, Room 1005
P.O. Box 5000
Upton, NY 11973-5000

(631) 344-4350
xiaqu@bnl.gov

Dr. Xiaohui Qu has joined the CFN as an Assistant Scientist. He will work in the Theory and Computation Group focusing on research, development and implementation of data analytics techniques. Dr. Qu was most recently an Assistant Project Scientist in the Department of Materials Science and Engineering at University of California at Berkeley under the direction of Prof. Kristin Persson, the Director of the Materials Project. Dr. Qu is a quantum chemist by training, with strong accomplishments in specific areas of chemistry, including electrochemistry.  He combines this physical science research with extensive experience in deep learning techniques and a data-centric approach, as a fusion of physical scientist, data scientist and soft-ware developer.

Expertise | Research | Education | Appointments | Publications


Expertise

  • Deep Learning/Artificial Intelligence
  • Data Science in Materials and Chemistry
  • Electrochemical Phenomena and Mechanisms

Research Activities

We are developing intelligent data pipelines to confront the challenges in large-scale data collection and analysis for state-of-the-art facilities at CFN. We leverage physical theory and in-situ and operando experimental facilities. In particular, we exploit emerging tools in deep learning, image recognition and artificial intelligence to solve the frontier problems in nanoscience and nanotechnology.

Education

  • B.S.: Shandong University, China
    • Major: Environmental Chemistry
  • PhD: Shandong University, China
    • Interdisciplinary Graduate Program in Environmental Science
    • Dissertation Title: Mechanism and Kinetic Studies on the Formation and Degradation of Toxic Organic Pollutants

Professional Appointments

  • Assistant Project Scientist: University of California, Berkeley
  • Postdoc: Lawrence Berkeley National Lab
  • Postdoc: Universidade NOVA de Lisboa, Portugal
  • Postdoc: Nanyang Technological University, Singapore

Selected Publications

  • Qu X, Yan D, Li R, Cen J, Zhou C, Zhang W, Lu D, Attenkofer K, Stacchiola DJ, Hybertsen MS, Stavitski E, Liu M (2021) Resolving the Evolution of Atomic Layer-Deposited Thin-Film Growth by Continuous In Situ X-Ray Absorption Spectroscopy. Chemistry of Materials 33:1740–1751. doi: 10.1021/acs.chemmater.0c04547
  • Sun H, Dwaraknath S, Ling H, Qu X, Huck P, Persson KA, Hayes SE (2020) Enabling materials informatics for 29Si solid-state NMR of crystalline materials. npj Computational Materials. doi: 10.1038/s41524-020-0328-3
  • Feng Y, Zhang H, Zhang Y, Qu X (2019) C–S Bonds in Sulfur-Embedded Graphene, Carbon Nanotubes, and Flake Graphite Cathodes for Lithium–Sulfur Batteries. ACS Omega 4:16352–16359. doi: 10.1021/acsomega.9b01862
  • Rajput NN, Seguin TJ, Wood BM, Qu X, Persson KA (2018) Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review. Topics in Current Chemistry. doi: 10.1007/s41061-018-0195-2
  • Qu X, Zhang Y, Rajput NN, Jain A, Maginn E, Persson KA (2017) Computational Design of New Magnesium Electrolytes with Improved Properties. The Journal of Physical Chemistry C 121:16126–16136. doi: 10.1021/acs.jpcc.7b04516
  • Wills LA, Qu X, Chang I-Y, Mustard TJL, Keszler DA, Persson KA, Cheong PH-Y (2017) Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments. Nature Communications. doi: 10.1038/ncomms15852
  • Qu X, Zhang Y, Rajput NN, Jain A, Maginn E, Persson KA (2017) Computational Design of New Magnesium Electrolytes with Improved Properties. The Journal of Physical Chemistry C 121:16126–16136. doi: 10.1021/acs.jpcc.7b04516
  • Qu X, Persson KA (2016) Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential. Journal of Chemical Theory and Computation 12:4501–4508. doi: 10.1021/acs.jctc.6b00289
  • Jain A, Ong SP, Chen W, Medasani B, Qu X, Kocher M, Brafman M, Petretto G, Rignanese G-M, Hautier G, Gunter D, Persson KA (2015) FireWorks: a dynamic workflow system designed for high-throughput applications. Concurrency and Computation: Practice and Experience 27:5037–5059. doi: 10.1002/cpe.3505
  • Qu X, Jain A, Rajput NN, Cheng L, Zhang Y, Ong SP, Brafman M, Maginn E, Curtiss LA, Persson KA (2015) The Electrolyte Genome project: A big data approach in battery materials discovery. Computational Materials Science 103:56–67. doi: 10.1016/j.commatsci.2015.02.050
  • Rajput NN, Qu X, Sa N, Burrell AK, Persson KA (2015) The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics. Journal of the American Chemical Society 137:3411–3420. doi: 10.1021/jacs.5b01004
  • Qu X, Latino DA, Aires-de-Sousa J (2013) A big data approach to the ultra-fast prediction of DFT-calculated bond energies. Journal of Cheminformatics. doi: 10.1186/1758-2946-5-34
Xiaohui Qu

Brookhaven National Laboratory

Center for Functional Nanomaterials
Bldg. 735, Room 1005
P.O. Box 5000
Upton, NY 11973-5000

(631) 344-4350
xiaqu@bnl.gov

Xiaohui's Links