Scientific research achievements
1. The National Key Research and Development Program of China: Uncertainty quantization of atomic potential function for material base database extension (Grant No. 2016YFB0700500)
2. The National Key Research and Development Program of China: Big data processing technology for high throughput material calculation (Grant No.2018YFB0704300)
3. The National Key Research and Development Program of China: Data driven intelligent development and application of new high-performance functional materials (Grant No.2021YFB3802104)
Enrollment plan
One PhD student and two Master students per year
Representative papers
1. Wang Y, Fan Z, Qian P, Ala-Nissila T, Caro M. Structure and Pore Size Distribution in Nanoporous Carbon. CHEMISTRY OF MATERIALS 2022, 34(2). 617-628.
2. Wang C. X., Wang X. X., Zhang T. Y., Qian P., Lookman T., Su Y. J. A descriptor for the design of 2D MXene hydrogen evolution reaction electrocatalysts. JOURNAL OF MATERIALS CHEMISTRY A 2022. DOI: 10.1039/D2TA02837A.
3. Dong H, Xiong S, Fan Z, Qian P, Su Y, Ala-Nissila T. Interpretation of apparent thermal conductivity in finite systems from equilibrium molecular dynamics simulations. PHYS REV B 2021, 103(3).
4. Wang X, Wang C, Ci S, Ma Y, Liu T, Gao L, Qian P, Ji C, Su Y. Accelerating 2D MXene catalyst discovery for the hydrogen evolution reaction by computer-driven workflow and an ensemble learning strategy. J MATER CHEM A 2020, 8(44): 23488-23497
5. Su Y, Cao S, Shi L, Qian P. Investigation of strain behavior and carrier mobility of organic-inorganic hybrid perovskites: (C4H9NH3)2GeI4 and (C4H9NH3)2SnI4. NANOSCALE 2020, 12(44): 22551-22563.
6. Dong H, Fan Z, Qian P, Ala-Nissila T, Su Y. Thermal conductivity reduction in carbon nanotube by fullerene encapsulation: A molecular dynamics study. CARBON 2020, 161: 800-808.
7. Li L, Wang Y, Wang X, Song K, Jian X, Qian P, Bai Y, Su Y. Size and Stoichiometry Effect of FePt Bimetal Nanoparticle Catalyst for CO Oxidation: A DFT Study. The Journal of Physical Chemistry C 2020, 124(16): 8706-8715.
8. Dong H, Fan Z, Qian P, Ala-Nissila T, Su Y. Thermal Conductivity Reduction in Carbon Nanotube by Fullerene Encapsulation: A Molecular Dynamics Study. CARBON 2020, 161: 800-808.
