Applications Related:


1. Ultrasensitive molecular sensing of few-layer niobium diselenide. Journal of Materials Chemistry A 2021, 9(5):2725-2733. Doi = DOI

2. Design single nonmetal atom doped 2D Ti2CO2 electrocatalyst for hydrogen evolution reaction by coupling electronic descriptor. Applied Surface Science 2021, 556:149778. Doi =

3. Effect of alloying elements on stacking fault energy and ductility of tungsten. Journal of Alloys and Compounds 2018, 737:372-376. Doi =


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 =

17. On-surface isostructural transformation from a hydrogen-bonded network to a coordination network for tuning the pore size and guest recognition. Chemical Science 2021. Doi =

18. Hollow “graphene” microtubes using polyacrylonitrile nanofiber template and potential applications of field emission. Carbon 2020, 167:439-445. Doi =

19. Family of Magic-Sized Carbon Clusters on Transition Metal Substrates. Advanced Functional Materials 2020, 30(52):2006671. Doi =

20. Molecular Dynamics Characterization of Sr-Doped Biomimetic Hydroxyapatite Nanoparticles. The Journal of Physical Chemistry C 2020, 124(36):19704-19715. Doi =

21. A Ti-MOF Decorated With a Pt Nanoparticle Cocatalyst for Efficient Photocatalytic H2 Evolution: A Theoretical Study. Frontiers in Chemistry 2020, 8(660). Doi =

22. Molecular docking and molecular dynamics simulation studies on the adsorption/desorption behavior of bone morphogenetic protein-7 on the β-tricalcium phosphate surface. Physical chemistry chemical physics : PCCP 2020, 22(29):16747-16759. Doi =

23. Interfacial interaction and its influence on the mechanical performances of hydroxyapatite through a polycrystalline model. Physica B: Condensed Matter 2020, 594:412338. Doi =

24. A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 1. Potential development and properties prediction of molten ZnCl2. Computational Materials Science 2020, 185:109955. Doi =

25. A micromechanics-informed phase field model for brittle fracture accounting for unilateral constraint. Engineering Fracture Mechanics 2021, 241:107358. Doi =

26. Influence of composition and size on the thermodynamic stability and structural evolution of CuAlNi nanoclusters. Progress in Natural Science: Materials International 2020, 30(4):477-484. Doi =

27. Hydrothermal synthesis of new CuVO2 delafossite hexagonal nanoplates. Ceramics International 2020, 46(18, Part A):28219-28226. 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

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

AI Related:


1. A first-principles and machine learning combined method to investigate the interfacial friction between corrugated graphene. Modelling and Simulation in Materials Science and Engineering 2021, 29(3):035011. Doi =

2. Machine learning assisted empirical formula augmentation. Materials & Design 2021, 210:110037. Doi =

3. Prediction and Classification of Formation Energies of Binary Compounds by Machine Learning: An Approach without Crystal Structure Information. ACS Omega 2021, 6(22):14533-14541. Doi =


1. SESF-Fuse: an unsupervised deep model for multi-focus image fusion. Neural Computing and Applications 2021, 33(11):5793-5804. Doi =

2. Deep learning-based automatic inpainting for material microscopic images. Journal of Microscopy 2021, 281(3):177-189. Doi =

3. Accelerating Discovery of Metal–Organic Frameworks for Methane Adsorption with Hierarchical Screening and Deep Learning. ACS Applied Materials & Interfaces 2020, 12(47):52797-52807. Doi =

4. Machine learning prediction of thermal transport in porous media with physics-based descriptors. International Journal of Heat and Mass Transfer 2020, 160:120176. Doi =