Applications Related:


1. Unveiling the Axial Hydroxyl Ligand on Fe-N4-C Electrocatalysts and Its Impact on the pH-dependent Oxygen Reduction Activities and Poisoning Kinetics. Advanced Science 2020:2000176. Doi =

2. Engineering unsymmetrically coordinated Cu-S1N3 single atom sites with enhanced oxygen reduction activity. Nature Communications 2020, 11(1):3049. Doi =

3. Machine learning assisted design of γ′-strengthened Co-base superalloys with multi-performance optimization. npj Computational Materials 2020, 6(1):62. Doi =

4. Genetic algorithm-driven discovery of unexpected thermal conductivity enhancement by disorder. Nano Energy 2020, 71:104619. Doi =

5. The Tribological Properties of Reduced Graphene Oxide Doped by N and B Species with Different Configurations. ACS Applied Materials & Interfaces 2020, 12(26):29737-29746. Doi =

6. Cutting of Al/Si bilayer systems: molecular dynamics study of twinning, phase transformation, and cracking. The International Journal of Advanced Manufacturing Technology 2020, 107(3):1297-1307. Doi =

7. Tuning the operation temperature window of the elastocaloric effect in Cu–Al–Mn shape memory alloys by composition design. Journal of Alloys and Compounds 2020, 828:154265. Doi =

8. A strategy combining machine learning and multiscale calculation to predict tensile strength for pearlitic steel wires with industrial data. Scripta Materialia 2020, 186:272-277. Doi =

9. How Charged Amino Acids Regulate Nucleation of Biomimetic Hydroxyapatite Nanoparticles on the Surface of Collagen Mimetic Peptides: Molecular Dynamics and Free Energy Investigations. Crystal Growth & Design 2020, 20(7):4561-4572. Doi =

10. Design and Synthesis of Polysiloxane Based Side Chain Liquid Crystal Polymer for Improving the Processability and Toughness of Magnesium Hydrate/Linear Low-Density Polyethylene Composites. Polymers 2020, 12(4):911. Doi =

11. Cu-doped CoS2 polyhedrons with high catalytic activity and long-term stability. Science China Materials 2020, 63(7):1337-1344. Doi =

12. Multifunctional polyimides by direct silyl ether reaction of pendant hydroxy groups: Toward low dielectric constant, high optical transparency and fluorescence. European Polymer Journal 2020, 132:109742. Doi =

13. High-Resolution Source Estimation of Volcanic Sulfur Dioxide Emissions Using Large-Scale Transport Simulations. In: 2020; Cham. Springer International Publishing: 60-73. Doi =

14. Flexible and free-standing hetero-electrocatalyst of high-valence-cation doped MoS2/MoO2/CNT foam with synergistically enhanced hydrogen evolution reaction catalytic activity. Journal of Materials Chemistry A 2020, 8(30):14944-14954. Doi =

15. Solubility-Dependent Protective Effects of Binary Alloys for Lithium Anode. ACS Applied Energy Materials 2020, 3(3):2278-2284. Doi =

16. Accelerating the development of multi-component Cu-Al-based shape memory alloys with high elastocaloric property by machine learning. Computational Materials Science 2020, 176:109521. Doi =


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

Softwares Related:


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.


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