#: equal contribution; *: corresponding author. 


  1. Z. Shen, W. Bao, Z. Dang, He Li, R. Shang, M. Hu, Y. Wang*, J. Xie*, B. Qiao*, An Easy-to-Execute Data-Driven Method to Predict and Understand the Properties of Polymer Electrolytes based on Multivariate Linear Free Energy Relationship, submitted.
  2. Z. Zhang, Z. Xu*, C. Shen, H. Zhao*, K. Wang, L. Cheng,Y. Wang, A computational model incorporating realistic microstructures for predicting effective thermal conductivity of polyimide nanofiber aerogel, submitted.
  3. S. He, F. Xiao*, R. Hou, S. Zuo, Y. Zhou, X. Cai, Z. Li, Y. Wang, A. A. Catal, E. I. Galindo-Nava, X. Jin*, Accelerated learning and co-optimization of elastocaloric effect and stress hysteresis of elastocaloric alloys, submitted.
  4. J. Huang, C. Li, H. Luo, L. Cheng, J. Gao, D. Jiang, G. Li, Z. Xu, D. Shin, Y. Wang, Y. Kim*, Solid-State Electrolytes for Lithium Metal Batteries: State‐of‐the‐Art and Perspectives, submitted.
  5. R. Wang, J. Li, Y. Wang*, Atomistic Mechanisms of Ring Formation During Catalyzed Carbon Nanotube Growth, submitted.
  6. J. Huang, L. Cheng, Z. Zhang, C. Li, K.-T. Bang, A. Liem, H. Luo, C. Hu, Y. M. Lee, Y. Wang*, Y. Kim*, Ionic Covalent Organic Framework and Poly(Ionic Liquid) Composite Electrolytes for All-Solid-State Lithium Metal Batteries, submitted.
  7. Y. Yuan, D. Wang, Z. Zhang, K.-T. Bang, H. Chen, R. Wang, Y. Wang, Y. Kim*, Charge-Delocalized Triptycene-Based Ionic Porous Organic Polymers as Solid Electrolytes for Lithium-Metal Batteries, submitted.
  8. Z. Zhang, H. Zhu, R. Yuan, S. Wang, Y. Wang, T. Fan, Y. Rezgui, D. Zhang, The Elastic Properties of Composites Reinforced by a 3D Voronoi Fibre Network with or without Missing Fibres, submitted.
  9. Y. Yuan, Z. Zhang, Z. Zhang, K.-T. Bang, Y. Tian, Z. Dang, M. Gu, R. Wang, R. Tao, Y. Lu, Y. Wang, Y. Kim*, Highly Conductive Imidazolate Covalent Organic Frameworks with Ether Chains as Solid Electrolytes for Lithium Metal Batteries, Angew. Chem. Int. Ed., in press.


  10. Z. Zhang#, H. Fang#, Z. Xu, J. Lv, Y. Shen, Y. Wang*, Multi-objective Generative Design of Three-Dimensional Composite Materials, APL Mach. Learn., 1(4), 046120 (2023).
  11. C. Li, D. Wang, G. S. H. P. Ho, Z. Zhang, J. Huang, K. Bang, C. Y. Lau, S. Leu, Y. Wang, Y. Kim*, Anthraquinone-Based Silicate Covalent Organic Frameworks as Solid Electrolyte Interphase for High-Performance Lithium-Metal Batteries, J. Am. Chem. Soc., 145(45), 24603-24614 (2023).
  12. Z. Zhang, P. Bai, Y. Xiao, Y. Guo*, Y. Wang*, Conformation-Induced Stiffening Effect of Crosslinked Polymer Thin Films, Commun. Physics, 6(1), 332 (2023).
  13. Y. Deng#, Y. Wang#, K. Xu, Y. Wang*, A Lightweight Extendable Stacking Framework for Structure Classification in Atomistic Simulations, J. Chem. Theory Comput., 19(22), 8332-8339 (2023).
  14. S. Peng, Y. Wang, M. Braun, Y. Yin, A. C. Meng, W. Tan, B. Saini, K. Severson, A. F. Marshall, K. Sytwu, J. Baniecki, J. Dionne, W. Cai and P. C. McIntyre*, Kinetics and Mechanism of Light-Induced Phase Separation in a Mixed-Halide Perovskite, Matter, 6(6), 2052-2065 (2023).
  15. S. He, Y. Wang, Z. Zhang, F. Xiao*, S. Zuo, Y. Zhou, X. Cai, X. Jin*, Interpretable Machine Learning Workflow for Evaluation of the Transformation Temperatures of TiZrHfNiCoCu High Entropy Shape Memory Alloys, Mater. Design, 225, 111513 (2023).


  16. Z. Wang, J. Wu, Y. Wang*, Revealing Atomistic Mechanisms of Gold-Catalyzed Germanium Growth Using Molecular Dynamics Simulations, J. Phys. Chem. C, 126(44), 18867-18875 (2022).
  17. P. Li, Z. Sun, Y. Wang, R. Razaq, Y. Gao, S. Bo*, Overpotential-Regulated Stable Cycling of a Thin Magnesium Metal Anode,  ACS Appl. Mater. Interfaces, 14(27), 31435-31447 (2022).
  18. T. Xie, A. France-Lanord, Y. Wang, J. Lopez, Michael M. Stolberg, M. Hill, G. M. Leverick, R. Gomez-Bombarelli, J. A. Johnson, Y. Shao-Horn and Jeffrey C. Grossman*, Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties, Nat. Commun., 13(1), 1-10 (2022).
  19. A. Jana, T. Zhu, Y. Wang, J. J. Adams, L. Kearney, A. Naskar, J. C. Grossman and N. Ferralis*, Atoms to Fibers: identifying novel processing methods in the synthesis of pitch-based carbon fibers, Sci. Adv., 8(11), eabn1905 (2022).


  20. J. Chen, Y. Wang, W. Xu, Y. Wen, G. H. Ryu, J. C. Grossman, J. H. Warner*, Atomic Structure of Dislocations and Grain Boundaries in Two-Dimensional PtSe2, ACS Nano, 15(10), 16748-16759 (2021).
  21. A. C. Meng, Y. Wang, M. R. Braun, J. Z. Lentz, S. Peng, H. Cheng, A. F. Marshall, W. Cai, P. C. McIntyre*, Bending and Precipitate Formation Mechanisms in Epitaxial Ge-Core/GeSn-Shell Nanowires, Nanoscale, 13, 17547-17555 (2021).
  22. B. Huang*, R. R. Rao, S. You, K. H. Myint, Y. Song, Y. Wang, W. Ding, L. Giordano, Y. Zhang, T. Wang, S. Muy, Y. Katayama, J. C. Grossman, A. P. Willard, K. Xu, Y. Jiang and Yang Shao-Horn*, Cation- and pH- dependent hydrogen evolution and oxidation reaction kinetics, JACS Au, 1(10), 1674-1687 (2021).
  23. B. Jin#,*, Y. Wang#, C. Jin, R. Tang*, Revealing Au13 as elementary clusters during the early formation of Au nanocrystal, J. Phys. Chem. Lett., 12, 5938-5943 (2021).
  24. B. Huang*, K. H. Myint, Y. Wang, Y. Zhang, R, R Rao, J. Sun, S. Muy, Y. Katayama, J. C. Garcia, D. Fraggedakis, J. C. Grossman, M. Z. Bazant, K. Xu, A. P. Willard* and Y. Shao-Horn*, Cation-Dependent Interfacial Structures and Kinetics for Outer-Sphere Electron-Transfer Reactions, J. Phys. Chem. C, 125(8), 4397-4411 (2021).


  25. P. Wang, R. Lu, A. France-Lanord, Y. Wang, J. C. Grossman* and T. M. Swager*, Cyclobutene Based Macrocycles, Mater. Chem. Front., 4, 3529-3538 (2020).
  26. A. C. Meng, M. R. Braun, Y. Wang, S. Peng, W. Tan, J. Z. Lentz, M. Xue, A. Pakzad, A. F. Marshall, J. S. Harris, W. Cai, and P. C. McIntyre*, Growth Mode Control for Direct-Gap Core/Shell Ge/GeSn Nanowire Light Emission, Mater. Today, 40, 101-113 (2020).
  27. Y. Wang, Tomas Sikola and Miroslav Kolibal*, Collector Droplet Behavior during Formation of Nanowire Junctions, J. Phys. Chem. Lett., 11, 6498-6504 (2020).
  28. Y. Yin, N. R. Bertin, Y. Wang, Z. Bao and W. Cai*, Topological Origin of Strain Induced Damage of Elastomers by Bond Breaking, Extreme Mech. Lett., 40, 100883 (2020).
  29. T. W. Nam, M. Kim, Y. Wang, G. Y. Kim, W. Choi, H. Lim, K. M. Song, D. Y. Jeon, J. C. Grossman and Y. S. Jung*, Thermodynamic-Driven Full-Colour Quantum Dot Patterning for Light-Emitting Diodes beyond the Eye-Limiting Resolution, Nat. Commun., 11, 3040 (2020).
  30. Y. Wang#,*, T. Xie#, A. France-Lanord, A. Berkley, J. A. Johnson, Y. Shao-Horn and J. C. Grossman*, Toward Designing Highly Conductive Polymer Electrolytes by Machine Learning Assisted Coarse-Grained Molecular Dynamics, Chem. Mater., 32(10), 4144-4151 (2020).
  31. A. France-Lanord, Y. Wang, T. Xie, Y. Shao-Horn, and J. C. Grossman*, Modelling the Effect of Chemical Variations on Lithium Transport in Poly(ethylene oxide)-Based Polymer Electrolytes at High Salt Concentration, Chem. Mater., 32(1), 121-126 (2020).


  32. B. Jin, C. Shao, Y. Wang, Z. Mu, Z. Liu* and R. Tang*, Anisotropic Epitaxial Behavior in the Amorphous Phase-Mediated Hydroxyapatite Crystallization Process: A New Understanding of Orientation Control, J. Phys. Chem. Lett., 10, 7611-7616 (2019).
  33. Y. Wang*, A. C. Meng, P. C. McIntyre and W. Cai*, Phase-Field Investigation of the Stages in Radial Growth of Core-Shell Ge/Ge1−xSnx Nanowires, Nanoscale, 11, 21974-21980 (2019).
  34. Y. Kim, Y. Wang#, A. France-Lanord#, Y. Wang, Y. M. Wu, S. Lin, Y. Li, J. C. Grossman* and T. M. Swager*, Ionic Highways in Pyrazolium Cross-Linked Triptycene Polymers for Anion Exchange Membrane Fuel Cells, J. Am. Chem. Soc., 41(45), 18152-18159 (2019).
  35. T. Xie, A. France-Lanord, Y. Wang, Y. Shao-Horn and J. C. Grossman*, Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials, Nat. Commun., 10, 2667 (2019).
  36. B. Jin, Y. Wang, Z. Liu, A. France-Lanord, J. C. Grossman, C. Jin* and R. Tang*, Revealing the Cluster-Cloud and Its Role in Nanocrystallization, Adv. Mater., 30, 1808225 (2019).
  37. A. C. Meng, M. R. Braun, Y. Wang, C. S. Fenrich, M. Xue, D. R. Diercks, B. P. Gorman, M-I. Richard, A. F. Marshall, W. Cai, J. S. Harris, and P. C. McIntyre*, Coupling of Coherent Misfit Strain and Composition Distributions in Core-shell Ge/Ge1−xSnx Nanowire Light Emitters, Mater. Today Nano, 5, 100026 (2019).


  38. Y. Wang*, P. Woytowitz, D. Mui and W. Cai*, Stability of Nano-Fin Arrays Against Collapse Predicted by Phase Field Modeling, J. Vac. Sci. Technol. B, 36(5), 051602 (2018).
  39. X. Zhang, Y. Wang and W. Cai*, Anisotropy Effect on Strain Induced Instability during Growth of Heteroepitaxial Films, J. Mater. Sci., 53(8), 5777-5785 (2018).
  40. J. Wang#,*, Y. Wang#, W. Cai*, J. Li, Z. Zhang and S. X. Mao*, Discrete Shear Band Plasticity through Dislocation Activities in Body-Centered Cubic Tungsten Nanowires, Sci. Rep., 8, 4574 (2018).


  41. Y. Wang, A. Santana* and W. Cai, Atomistic Mechanisms of Orientation and Temperature Dependence in Gold-Catalyzed Silicon Growth, J. Appl. Phys., 122(8), 085106 (2017).
  42. R. Ramachandramoorthy#, Y. Wang#, A. Aghaei, G. Richter, W. Cai* and H. D. Espinosa*, Reliability of Single Crystal Silver Nanowire-Based Systems: Stress Assisted Instabilities, ACS Nano, 11(5), 4768-4776 (2017). 
  43. Y. Wang*, P. C. McIntyre and W. Cai*, Phase Field Model for Morphological Transition in Nanowire Vapor-Liquid-Solid Growth, Cryst. Growth Des., 17(4), 2211-2217 (2017).
  44.  J. Xu#, S. Wang#, G.-J. N. Wang, C. Zhu, S.  Luo, L. Jin, X. Gu, S. Chen, V. R. Feig, J. W. F. To, S. Rondeau-Gagné, J. Park, B. C. Schroeder, C. Lu, J. Y. Oh, Y. Wang, Y.-H. Kim, H. Yan, R. Sinclair, D. Zhou, G. Xue, B. Murmann, C. Linder, W. Cai, J. B.-H. Tok, J. W. Chung* and Z. Bao*, Highly Stretchable Polymer Semiconductor Films through Nanoconfinement Effect, Science, 355(6320), 59-64 (2017).


  45. Y. Wang, A. Santana* and W. Cai, Au-Ge MEAM Potential Fitted to the Binary Phase Diagram, Modelling Simul. Mater. Sci. Eng., 25, 025004 (2016).
  46. Y. Li#, Y. Wang#,*, S. Ryu, A. F. Marshall, W. Cai and P. C. McIntyre, Spontaneous, Defect-Free Kinking via Capillary Instability during Vapor-Liquid-Solid Nanowire Growth, Nano Lett., 16(3), 1713-1718 (2016).
  47. L. Zhang, Y. Shen*, L. Zhang, Y. Wang, X. Xiong and L. Zhang, Effects of Interface Anisotropy and Isotropic Driving Force on the Growth of Steady-State Shape in Phase-field Modeling, Comput. Mater. Sci., 111, 313-321 (2016).


  48. Y. Wang* and W. Cai, Evaluation of the Surface Tension of Silicon-Gold Binary Liquid Alloy, Mater. Sci. Forum, 817, 772 (2015).
  49. H. Wang, Y. Wang, B. C.-K. Tee, K.P. Kim, J. Lopez, W. Cai and Z. Bao*, Shape-Controlled, Self-Wrapped Carbon Nanotube 3D Electronics, Adv. Sci., 2(9) (2015).


  50. S. Xu, D. Thian, S. Wang, Y. Wang and F. B. Prinz*, Effects of Size Polydispersity on Electron Mobility in a Two-Dimensional Quantum-Dot Superlattice, Phys. Rev. B, 90, 144202 (2014).
  51. Y. Wang, S. Ryu, P. C. McIntyre and W. Cai*, A Three-Dimensional Phase Field Model for Nanowire Growth by the Vapor-Liquid-Solid Mechanism, Modelling Simul. Mater. Sci. Eng., 22, 055005 (2014).