My research focuses on: Materials Theory, Discovery, and Design for Energy Applications and Device Design Aided by HighThroughput Computing; Two-Dimensional Materials and Their Coupled Multi-Physical Properties and Novel Device Concepts; Electronic, Thermal, Ionic, and Excitonic Transport in Nanostructured Materials; First-Principles Methodology Development towards Efficient and Accurate Prediction of Ground-state and Excited-state Properties of Materials; and Multiscale Materials Modeling of Complex Physical and Chemical Processes.

education and training
selected publications
Academic Articles55
  • Bai, H., Chu, P., Tsai, J., Wilson, N., Qian, X., Yan, Q., & Ling, H (2022). Graph neural network for Hamiltonian-based material property prediction. Neural Computing and Applications. 34(6), 4625-4632.
    doi badge
  • Zambrano, B. A., Gharahi, H., Lim, C. Y., Lee, W., & Baek, S (2022). Association of vortical structures and hemodynamic parameters for regional thrombus accumulation in abdominal aortic aneurysms. International Journal for Numerical Methods in Biomedical Engineering. 38(2), e3555.
    doi badge
  • doi badge
  • Velumani, S., Regmi, G., Lee, M., Castaneda, H., Kuttolamadom, M., Qian, X., & Kassiba, A. (2021). Engineered Zr/Zn/Ti oxide nanocomposite coatings for multifunctionality. Applied Surface Science. 563, 150353-150353.
    doi badge
  • Li, W., Qian, X., & Li, J. u (2021). Phase transitions in 2D materials. Nature Reviews Materials. 6(9), 829-846.
    doi badge
  • Umari, P., Qian, X., Marzari, N., Stenuit, G., Giacomazzi, L., & Baroni, S (2011). Accelerating GW Calculations with Optimal Polarizability Basis. Advanced Calculations for Defects in Materials. 61-78. Wiley.
    doi badge
Conference Papers2
  • Xiang, Z., Fan, M., Tovar, G. V., Trehem, W., Yoon, B., Qian, X., ... Intelligence, A. (2021). Physics-constrained Automatic Feature Engineering for Predictive Modeling in Materials Science. THIRTY-FIFTH AAAI CONFERENCE ON ARTIFICIAL INTELLIGENCE, THIRTY-THIRD CONFERENCE ON INNOVATIVE APPLICATIONS OF ARTIFICIAL INTELLIGENCE AND THE ELEVENTH SYMPOSIUM ON EDUCATIONAL ADVANCES IN ARTIFICIAL INTELLIGENCE. 35, 10414-10421.
  • Qi, L., Qian, X., & Li, J. (2009). Electronic structure of intermediates in oxygen reduction reaction on Pt electrode. ACS National Meeting Book of Abstracts.
in the news
First Name
Last Name
mailing address
Texas A&M University; Materials Science & Engineering; 3003 TAMU
College Station, TX 77843-3003