Applications:

2019

1. Intermediate-sized molecular sieving of styrene from larger and smaller analogues. Nature Materials 2019, 18(9):994-998. Doi = 10.1038/s41563-019-0427-z

2. Fluorinated polyimide with polyhedral oligomeric silsesquioxane aggregates: Toward low dielectric constant and high toughness. Composites Science and Technology 2019, 181:107700. Doi = 10.1016/j.compscitech.2019.107700

3. Interfacial Bonding and Abrasive Wear Behavior of Iron Matrix Composite Reinforced by Ceramic Particles. Materials 2019, 12(22):3646. Doi = 10.3390/ma12223646

4. Theoretical Investigation of the Electrochemical Performance of Transition Metal Nitrides for Lithium–Sulfur Batteries. Journal of Physical Chemistry C 2019, 123(41):25025-25030. Doi = 10.1021/acs.jpcc.9b04670

5. Coordination Engineering in Cobalt–Nitrogen-Functionalized Materials for CO2 Reduction. Journal of Physical Chemistry Letters 2019, 10(21):6551-6557. Doi = 10.1021/acs.jpclett.9b02132

6. Interaction of Dislocations and Interfaces in Crystalline Heterostructures: A Review of Atomistic Studies. Crystals 2019, 9(11): 584. Doi = 10.3390/cryst9110584

7. Accelerating the development of multi-component Cu-Al-based shape memory alloys with high elastocaloric property by machine learning. Computational Materials Science. Accepted

8. Machine learning assisted design of γ' -strengthened Co-base superalloys with multi-performance optimization. Submitted

9. Cutting of Al/Si biayer systems: twinning, phase transformation, cracking. Submitted

10. Design of Transparent Polyimides for Flexible Display Use with Density Functional Theory. Submitted

Software:

2020

1. 3DStructGen: An Interactive Web-based 3D Structure Generation for Non-periodic Molecule and Crystal. Journal of Cheminformatics. J Cheminform 12, 7 (2020). Doi = 10.1186/s13321-020-0411-2.

2019

1. DLIGAND2: an improved knowledge-based energy function for protein–ligand interactions using the distance-scaled, finite, ideal-gas reference state. Journal of Cheminformatics 2019, 11(1):52. Doi = 10.1186/s13321-019-0373-4