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Qimin Yan

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Qimin Yan

  • College of Science and Technology

    • Physics

      • Assistant Professor

Biography

Research Interests
My research interest is to use combinations of data-driven technologies and first-principles computational methods to identify and exploit structure–property relationships in functional materials. My current research is aimed at the data-driven discovery of complex metal oxides for solar fuel generation. The ultimate goal is to develop first-principles computational algorithms and statistical learning methodologies to seek the design rules and accelerate the discovery, understanding, and development of advanced materials, such as semiconductors for solar energy conversion, multi-functional complex oxides, and efficient fuel production catalysts.

Courses Taught

Number

Name

Level

PHYS 1062

Elementary Classical Physics II

Undergraduate

PHYS 2511

Scientific Computing I

Undergraduate

PHYS 4091

Undergraduate Research

Undergraduate

PHYS 4511

Scientific Computing III

Undergraduate

PHYS 8005

Problems in Theoretical Physics

Graduate

Selected Publications

Recent

  • Richter, M., Peterson, E., Zhou, L., Shinde, A., Newhouse, P., Yan, Q., Fackler, S., Yano, J., Cooper, J., Persson, K., Neaton, J., & Gregoire, J. (2021). Band Edge Energy Tuning through Electronic Character Hybridization in Ternary Metal Vanadates. Chemistry of Materials, 33(18), 7242-7253. doi: 10.1021/acs.chemmater.1c01415.

  • Gong, W. & Yan, Q. (2021). Graph-based deep learning frameworks for molecules and solid-state materials. Computational Materials Science, 195. doi: 10.1016/j.commatsci.2021.110332.

  • Banjade, H., Hauri, S., Zhang, S., Ricci, F., Gong, W., Hautier, G., Vucetic, S., & Yan, Q. (2021). Structure motif centric learning framework for inorganic crystalline systems. Science Advances, 7(17). doi: 10.1126/sciadv.abf1754.

  • Zhang, Y., Pan, J., Banjade, H., Yu, J., Lin, H., Bansil, A., Du, S., & Yan, Q. (2021). Two-dimensional MX Dirac materials and quantum spin Hall insulators with tunable electronic and topological properties. Nano Research, 14(3), 584-589. doi: 10.1007/s12274-020-3022-3.

  • Attanayake, N., Banjade, H., Thenuwara, A., Anasori, B., Yan, Q., & Strongin, D. (2021). Electrocatalytic CO2reduction on earth abundant 2D Mo2C and Ti3C2MXenes. Chemical Communications, 57(13), 1675-1678. doi: 10.1039/d0cc05822j.

  • Banjade, H., Pan, J., & Yan, Q. (2021). Monolayer 2D semiconducting tellurides for high-mobility electronics. Physical Review Materials, 5(1). doi: 10.1103/PhysRevMaterials.5.014005.

  • Bai, H., Chu, P., Tsai, J., Wilson, N., Qian, X., Yan, Q., & Ling, H. (2021). Graph neural network for Hamiltonian-based material property prediction. Neural Computing and Applications. doi: 10.1007/s00521-021-06616-0.

  • Pan, J., Zhang, Y., Zhang, J., Banjade, H., Yu, J., Yu, L., Du, S., Ruzsinszky, A., Hu, Z., & Yan, Q. (2020). Auxetic two-dimensional transition metal selenides and halides. Npj Computational Materials, 6(1). doi: 10.1038/s41524-020-00424-1.

  • Pan, J., Yu, J., Zhang, Y., Du, S., Janotti, A., Liu, C., & Yan, Q. (2020). Quantum anomalous Hall effect in two-dimensional magnetic insulator heterojunctions. Npj Computational Materials, 6(1). doi: 10.1038/s41524-020-00419-y.

  • Hu, F., Abeyweera, S., Yu, J., Zhang, D., Wang, Y., Yan, Q., & Sun, Y. (2020). Quantifying Electrocatalytic Reduction of CO2 on Twin Boundaries. Chem, 6(11), 3007-3021. doi: 10.1016/j.chempr.2020.07.026.

  • Zhang, L., Pan, J., Yan, Q., & Hu, Z. (2020). Computational Study of a Novel 2D Ferromagnetic Metal: the Ce2C Monolayer. Physica Status Solidi - Rapid Research Letters, 14(11). doi: 10.1002/pssr.202000324.

  • Abeyweera, S., Yu, J., Perdew, J., Yan, Q., & Sun, Y. (2020). Hierarchically 3D Porous Ag Nanostructures Derived from Silver Benzenethiolate Nanoboxes: Enabling CO2 Reduction with a Near-Unity Selectivity and Mass-Specific Current Density over 500 A/g. Nano Letters, 20(4), 2806-2811. doi: 10.1021/acs.nanolett.0c00518.

  • Li, C., Ku, N., Liu, Y., Pan, J., Chai, B., Hu, F., Kornecki, M., Yan, Q., Brennan, R., & Ren, S. (2020). Magnetically active transition metal cation-substituted alumina. Nanotechnology, 31(10), 105703. doi: 10.1088/1361-6528/ab59fa.

  • Yu, L., Ruzsinszky, A., & Yan, Q. (2019). Chemisorption Can Reverse Defect-Defect Interaction on Heterogeneous Catalyst Surfaces. Journal of Physical Chemistry Letters, 10(23), 7311-7317. doi: 10.1021/acs.jpclett.9b02681.

  • Yu, L., Yan, Q., & Ruzsinszky, A. (2019). Key role of antibonding electron transfer in bonding on solid surfaces. Physical Review Materials, 3(9). doi: 10.1103/PhysRevMaterials.3.092801.

  • Zeng, J., Zhang, Y., Qin, W., Cui, P., Yan, Q., & Zhang, Z. (2019). Varying topological properties of two-dimensional honeycomb lattices composed of endohedral fullerenes. Physical Review B, 100(4). doi: 10.1103/PhysRevB.100.045143.

  • Nepal, N., Yu, L., Yan, Q., & Ruzsinszky, A. (2019). First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides. Physical Review Materials, 3(7). doi: 10.1103/PhysRevMaterials.3.073601.

  • Yu, L., Yan, Q., & Ruzsinzsky, A. (2019). Key role of antibonding electron transfer in surface chemisorption and heterogeneous catalysis. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 257. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000478860501851&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=abcd71df5a6dac31fd219478b0a9c638.

  • Zhang, W., Hu, Y., Pan, J., Zhang, J., Cui, J., Yan, Q., & Ren, S. (2019). High current carrying and thermal conductive copper-carbon conductors. Nanotechnology, 30(18). doi: 10.1088/1361-6528/ab013e.

  • Sun, Y., Pan, J., Zhang, Z., Zhang, K., Liang, J., Wang, W., Yuan, Z., Hao, Y., Wang, B., Wang, J., Wu, Y., Zheng, J., Jiao, L., Zhou, S., Liu, K., Cheng, C., Duan, W., Xu, Y., Yan, Q., & Liu, K. (2019). Elastic Properties and Fracture Behaviors of Biaxially Deformed, Polymorphic MoTe2. Nano Letters, 19(2), 761-769. doi: 10.1021/acs.nanolett.8b03833.

  • Thenuwara, A., Dheer, L., Attanayake, N., Yan, Q., Waghmare, U., & Strongin, D. (2018). Co-Mo-P Based Electrocatalyst for Superior Reactivity in the Alkaline Hydrogen Evolution Reaction. ChemCatChem, 10(21), 4846-4851. doi: 10.1002/cctc.201801389.

  • Thenuwara, A., Dheer, L., Attanayake, N., Yan, Q., Waghmare, U., & Strongin, D. (2018). Electrodeposited Co-Mo-P for superior hydrogen evolution reaction in alkaline medium. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 256. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000447600005699&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=abcd71df5a6dac31fd219478b0a9c638.

  • Zhou, Q., Tang, P., Liu, S., Pan, J., Yan, Q., & Zhang, S. (2018). Learning atoms for materials discovery. Proceedings of the National Academy of Sciences of the United States of America, 115(28), E6411-E6417. doi: 10.1073/pnas.1801181115.

  • Pan, J. & Yan, Q. (2018). Data-driven material discovery for photocatalysis: a short review. Journal of Semiconductors, 39(7). doi: 10.1088/1674-4926/39/7/071001.

  • Lee, D., Wang, H., Noesges, B., Asel, T., Pan, J., Lee, J., Yan, Q., Brillson, L., Wu, X., & Eom, C. (2018). Identification of a functional point defect in SrTi O3. Physical Review Materials, 2(6). doi: 10.1103/PhysRevMaterials.2.060403.

  • Thenuwara, A., Attanayake, N., Yu, J., Perdew, J., Elzinga, E., Yan, Q., & Strongin, D. (2018). Cobalt Intercalated Layered NiFe Double Hydroxides for the Oxygen Evolution Reaction. Journal of Physical Chemistry B, 122(2), 847-854. doi: 10.1021/acs.jpcb.7b06935.

  • Suram, S., Zhou, L., Shinde, A., Yan, Q., Yu, J., Umehara, M., Stein, H., Neaton, J., & Gregoire, J. (2018). Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes. Chemical Communications, 54(36), 4625-4628. doi: 10.1039/c7cc08002f.

  • Weber, S., Chen, R., Yan, Q., & Neaton, J. (2017). Prediction of TiRhAs as a Dirac nodal line semimetal via first-principles calculations. Physical Review B, 96(23). doi: 10.1103/PhysRevB.96.235145.

  • Wang, J., Sui, X., Shi, W., Pan, J., Zhang, S., Liu, F., Wei, S., Yan, Q., & Huang, B. (2017). Prediction of Ideal Topological Semimetals with Triply Degenerate Points in the NaCu3Te2 Family. Physical Review Letters, 119(25). doi: 10.1103/PhysRevLett.119.256402.

  • Shinde, A., Suram, S., Yan, Q., Zhou, L., Singh, A., Yu, J., Persson, K., Neaton, J., & Gregoire, J. (2017). Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments. ACS Energy Letters, 2(10), 2307-2312. doi: 10.1021/acsenergylett.7b00607.

  • Jones, C., Teng, C., Yan, Q., Ku, P., & Kioupakis, E. (2017). Impact of carrier localization on recombination in InGaN quantum wells and the efficiency of nitride light-emitting diodes: Insights from theory and numerical simulations. Applied Physics Letters, 111(11). doi: 10.1063/1.5002104.

  • Yu, L., Yan, Q., & Ruzsinszky, A. (2017). Negative Poisson's ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides. Nature Communications, 8. doi: 10.1038/ncomms15224.

  • Strongin, D., Thenuwara, A., Attanayake, N., & Yan, Q. (2017). Cobalt modification of Ni-Fe layered double hydroxide and the resulting enhancement for the oxygen evolution reaction. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 253. Retrieved from http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000430568502254&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=abcd71df5a6dac31fd219478b0a9c638.

  • Yan, Q., Yu, J., Suram, S., Zhou, L., Shinde, A., Newhouse, P., Chend, W., Li, G., Persson, K., Gregoire, J., & Neaton, J. (2017). Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment. Proceedings of the National Academy of Sciences of the United States of America, 114(12), 3040-3043. doi: 10.1073/pnas.1619940114.

  • Wu, C., Wang, H., Yan, Q., Wei, T., & Li, J. (2017). Doping of thermoelectric PbSe with chemically inert secondary phase nanoparticles. Journal of Materials Chemistry C, 5(41), 10881-10887. doi: 10.1039/c7tc03614k.

  • Guan, Y., Zhang, Z., Pan, J., Yan, Q., & Ren, S. (2017). Rational design of molecular crystals for enhanced charge transfer properties. Journal of Materials Chemistry C, 5(47), 12338-12342. doi: 10.1039/c7tc04316c.