2026

53. MolGuidance: Advanced Guidance Strategies for Conditional Molecular Generation with Flow Matching
J. Jin, C. Zeng*, P. Prakash, E. B. Tadmor, A. Roitberg, R. G. Hennig, S. Martiniani*, and M. Liu*. Journal of Chemical Information and Modeling (2026).

52. MAGICV: A Graphic Web Interface for Rapid Simulation of Cyclic Voltammograms for Complex Mechanisms
C. J. Ambrose, M. A. Pence, M. Liu, and L. Luo*. ACS Electrochemistry (2026).

51. Transparent reporting for agentic catalysis enabled by artificial intelligence: Community guidelines and a publication checklist
H. Xin, J. R. Kitchin, N. López, N. M. Schweitzer, M. Abolhasani, N. Artrith, L. Árnadóttir, K. Choudhary, R. Ding, A. I. Frenkel, J. A. Gauthier, B. R. Goldsmith, A. B. Farimani, L. C. Grabow, G. T. K. K. Gunasooriya, G. Hu, T. R. Josephson, H. J. Kulik, R. Kumar, T. Laino, H. Li, X.-Y. Li, W.-L. Li, S. Linic, C. Liu, C. Liu, F. Liu, M. Liu, P. Ma, A. J. Medford, S. Mukhopadhyay, P. Ou, C. Paolucci, J. Peng, C. Phillips, M. D. Porosoff, L. Qi, S. Sun, T. Szilvási, J. Voss, X. Wang, K. T. Winther, Q. Wu, D. Zhang, and Z. Zhang. Chem Catalysis (2026).

50. Transferable neural network potential for elastic and vibrational properties of carbon, hydrogen, oxygen, and nitrogen-based two dimensional Covalent Organic Frameworks
Y. Yan, S. Faraji, and M. Liu*. Chemistry of Materials (2026). DOI: 10.1021/acs.chemmater.6c00169.

49. Guided diffusion for the discovery of new superconductors
P. Prakash, J. B. Gibson, Z. Li, G. D. Gianluca, J. E., E. Fuemmeler, B. Geisler, J. S. Kim, A. Roitberg, E. B. Tadmor, M. Liu, S. Martiniani, G. R. Stewart, J. J. Hamlin, P. J. Hirschfeld, and R. G. Hennig. npj Computational Materials (2026). DOI: 10.1038/s41524-026-02117-7.

48. PropMolFlow: Property-Guided Molecule Generation with Geometry-Complete Flow Matching
C. Zeng, J. Jin, G. Karypis, M. Transtrum, E. B. Tadmor, R. G. Hennig, A. Roitberg, S. Martiniani, and M. Liu*. Nature Computational Science (2026).

47. Chemical vapor deposition of Li-ion conductive covalent organic framework coatings on solid-state electrolytes
Y. Zhu, T. Xie, Q. Ai, B. Shin, J. Lee, Y. Feng, Y. Yan, Z. Wang, X. Zhang, Y. Han, S. Yang, M. Liu, M. Tang, P. M. Ajayan, and J. Lou. Nano Energy 151, 111834 (2026).

46. Extrapolating Beyond C₆₀: Advancing Prediction of Fullerene Isomers with FullereneNet
B. Liu, J. Jin, and M. Liu*. Digital Discovery (2026).

2025

45. Tuning Axial Ligand Coordination for Enhanced Activity and Selectivity in Metal-Nitrogen-Carbon Single-Atom Catalysts for the Oxygen Reduction Reaction
H-Y. Wang and M. Liu*. Journal of Chemical Physics 163, 144701 (2025).

44. High-Valent Metal Modulating Lattice Oxygen in High-Entropy Layered Double Hydroxides for Enhanced Oxygen Evolution Reaction
X. Zhong, H-Y. Wang, C. Zhang, W. Wang, C. T. Nelson, X. He, Q. Sun, B. G. Gibson, M. Neupane, B. Deng, M. Liu*, and Y. Yang*. Advanced Functional Materials 35, e18240 (2025).

43. Covalent Organic Framework/Hexagonal Boron Nitride Heterostructure Photocatalysts for Efficient Degradation of Emerging Contaminants
Y. Zhu, Y. Feng, Y. Yan, Z. Wang, X. Zhang, S. Faraji, Q. Ai, T. Die, X. Wang, L. Zhou, T. Shia, Y. Liu, X. Huang, C. Lin, S. Glass, B. Shin, K. Schmeltzer, Y. Han, A. A. Marti, P. M. Ajayan, M. Liu*, Q. Li*, and J. Lou*. Materials Today 91, 253–260 (2025).

42. Harnessing DFT and Machine Learning for Accurate Optical Gap Prediction in Conjugated Polymers
B. Liu, Y. Yan, and M. Liu*. Nanoscale 17, 7865–7876 (2025).

41. Two-dimensional Transition Metal Dichalcogenides: A Theory and Simulation Perspective
S. Gupta, J. Lei, J-J. Zhang, H. Yu, M. Liu, X. Zou, and B. I. Yakobson. Chemical Reviews 125(2), 786–834 (2025).

2024

40. Electronic desymmetrization of Cu3(µ3-E) clusters (E = S, Se) induced by edge-to-face p-stacking interactions in the second coordination sphere
P. Alayoglu, V. Ocampo, Z. Wang, T. Chang, Y-S. Chen, M. Liu*, L. J. Murray*, and N. P. Mankad*. Inorganic Chemistry 63(52), 24501–24505 (2024).

39. Mapping structure-property relationships in Fullerene systems: a computational study from C20 to C60
B. Liu, J. Jin, and M. Liu*. npj Computational Materials 10, 227 (2024).

38. Comparative analysis of conventional machine learning and Graph Neural Network models for perovskite property prediction
J. Jin, S. Faraji, B. Liu, and M. Liu*. Journal of Physical Chemistry C 128(39), 16672–16683 (2024).

37. Transferrable Machine Learning Interatomic Potential for carbon-hydrogen systems
S. Faraji and M. Liu*. Physical Chemistry Chemical Physics 26, 22346 (2024).

36. Unveiling the impact of axial ligands on Fe-N-C complexes through DFT simulation and machine learning analysis
H-Y. Wang, J. Jin, and M. Liu*. Artificial Intelligence Chemistry 2, 100041 (2024).

35. Computational discovery of codoped single-atom catalysts for methane-to-methanol conversion
H. Jia, C. Duan, I. Kevlishvili, A. Nandy, M. Liu, and H. J. Kulik. ACS Catalysis 14(5), 2992–3005 (2024).

2023

34. Atomic charge schemes comparison for Fe single-atom in graphitic carbon: insights from quantum simulations and machine learning
Z. Wang, J. Jin, and M. Liu*. Journal of Physical Chemistry C 127(35), 17345–17354 (2023).

33. Advancements in computational approaches for rapid metal site discovery in carbon-based materials for electrocatalysis
S. Faraji, Z. Wang, P. Lopez-Rivera, and M. Liu*. RSC Energy Advances (2023). DOI: 10.1039/D3YA00321C.

2022

32. Using computational chemistry to reveal nature’s blueprints for single-site catalysis of C-H bond activation
A. Nandy, H. Adamji, D. W. Kastner, V. Vennelakanti, A. Nazemi, M. Liu, and H. J. Kulik. ACS Catalysis 12(15), 9281–9306 (2022).

31. Large-scale analysis of electronic and geometric properties of bio-inspired Mo/W complexes
M. Liu, A. Nazemi, M. G. Taylor, A. Nandy, C. Duan, A. H. Steeves, and H. J. Kulik. ACS Catalysis 12(1), 383–396 (2022).

30. Machine learning enables the discovery of key ion selectivity mechanisms in polymeric membranes
C. L. Ritt, M. Liu, P. T. Anh, E. Razi, H. J. Kulik, and E. Menachem. Science Advances 8, eabl5771 (2022).

29. Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts
H. Jia, A. Nandy, M. Liu, and H. J. Kulik. Journal of Materials Chemistry A 10, 6193–6203 (2022).

28. On the sensitivity to density-functional approximations for CO binding energies of single-atom catalysts in nitrogen-doped graphene
Q. Wu, G. Wang, and M. Liu. ChemPhysChem 23(5) (2022).

2020

27. A physical model for understanding the activation of MoS2 basal-plane sulfur atoms for the hydrogen evolution reaction
M. Liu, M. S. Hybertsen, and Q. Wu. Angewandte Chemie International Edition 59, 14835–14841 (2020).

26. Charge reduction of ions in the Ionic Liquid 1-ethy-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide on the Au (111) surface
M. Liu, Y. Shao, and Q. Wu. Theoretical Chemistry Accounts 139, 24 (2020).

25. Stable and Efficient Single-atom Zn catalyst for CO2 reduction to CH4
L. Han†, S. Song†, M. Liu†, S. Yao, Z. Liang, H. Cheng, Z. Ren, W. Liu, R. Lin, G. Qi, X. Liu, Q. Wu, J. Luo, and H. L. Xin. Journal of the American Chemical Society 142, 12563–12567 (2020). †Co-first authors.

2019

24. Unusual strain effect of Pt-based L10 face-centered tetragonal core in core/shell nanoparticles for oxygen reduction reaction
M. Liu*, H. L. Xin, and Q. Wu*. Physical Chemistry Chemical Physics 21, 6477–6484 (2019). *Co-corresponding authors.

23. Cobalt modulated Mo-dinitrogen interaction in MoS2 for catalyzing ammonia synthesis
J. Zhang, X. Tian, M. Liu*, H. Guo, J. Zhou, Z. Liu, Q. Wu, and J. Lou*. Journal of the American Chemical Society 141(49), 19269–19275 (2019). *Co-corresponding authors.

22. Electronic doping controlled migration of dislocations in polycrystalline 2D WS2
X. Zou, M. Liu, and B. I. Yakobson. Small 15(27), 1805145 (2019).

21. Anomalous metal segregation observed in lithium-rice layered oxide provides new concepts in theoretical design for stable cathode in lithium-ion battery
R. Lin, E. Hu, M. Liu, Y. Wang, C. Hao, J. Wu, J. Zheng, Q. Wu, S. Bak, X. Tong, W. Yang, K. A. Persson, X. Yu, X. Yang, and H. L. Xin. Nature Communications 10(1), 1650 (2019).

20. Optimizing PtFe intermetallics for oxygen reduction reaction: from DFT screening to in situ XAFS characterization
M. Gong, J. Zhu, M. Liu, P. Liu, Z. Deng, T. Shen, T. Zhao, R. Lin, Y. Lu, S. Yang, Z. Liang, S. M. Bak, E. Stavitski, Q. Wu, R. R. Adzic, H. L. Xin, and D. Wang. Nanoscale 11, 20301 (2019).

2018

19. General synthesis and definitive structural identification of MN4C4 single-atom catalysts with tunable electrocatalytic activities
H. Fei, J. Dong, Y. Feng, C. S. Allen, C. Wang, B. Volosskiy, M. Li, Z. Zhao, Y. Wang, H. Sun, P. An, W. Chen, Z. Guo, C. Lee, D. Chen, I. Shakir, M. Liu, T. Hu, Y. Li, A. I. Kirkland, X. Duan, and Y. Huang. Nature Catalysis 1(1), 63 (2018).

18. Electrochemical CO2 reduction with atomic iron-dispersed on nitrogen-doped graphene
C. Zhang, S. Yang, J. Wu, M. Liu, S. Yazdi, M. Ren, J. Sha, J. Zhong, K. Nie, A. S. Jalilov, Z. Li, H. Li, B. I. Yakobson, Q. Wu, E. Ringe, H. Xu, P. M. Ajayan, and J. M. Tour. Advanced Energy Materials 8, 1703487 (2018).

2017

17. Mechanochemistry of one-dimensional boron, structural and electronic transitions
M. Liu, V. I. Artyukhov, and B. I. Yakobson. Journal of the American Chemical Society 139(5), 2111–2117 (2017).

16. Mechanics of Materials Creation, Nanotubes, Graphene, Carbyne and Borophenes
J. M. Alred, N. Gupta, M. Liu, Z. Zhang, and B. I. Yakobson. Procedia IUTAM 21, 18–24 (2017).

15. How the nitrogen-doped graphene quantum dots catalyze electroreduction of CO2 to hydrocarbons and oxygenates
X. Zou, M. Liu, J. Wu, P. M. Ajayan, and B. I. Yakobson. ACS Catalysis 7(9), 6245–6250 (2017).

14. Single-Atomic Ruthenium Catalytic Sites on Nitrogen-Doped Graphene for Oxygen Reduction Reaction in Acidic Medium
C. Zhang, J. Sha, H. Fei, M. Liu, S. Yazdi, J. Zhang, Q. Zhong, X. Zou, N. Zhao, H. Yu, Z. Jiang, E. Ringe, B. I. Yakobson, J. Dong, D. Chen, and J. M. Tour. ACS Nano 11(7), 6930–6941 (2017).

13. A jellium model of a catalyst particle in carbon nanotube growth
V. Artyukhov, M. Liu, E. S. Penev, and B. I. Yakobson. Journal of Chemical Physics 146(24), 244701 (2017).

12. Growth of molybdenum carbide-graphene hybrids from molybdenum disulfide atomic layer template
J. Wu, L. Ma, A. Samanta, M. Liu, B. Li, Y. Yang, J. Yuan, J. Zhang, Y. Gong, J. Lou, R. Vajtai, B. Yakobson, A. K. Singh, C. S. Tiwary, and P. M. Ajayan. Advanced Materials Interfaces 4, 1600866 (2017).

2016

11. Exfoliated two-dimensional transition metal disulfides for enhanced electrocatalysis of oxygen evolution reaction in acidic medium
J. Wu, M. Liu, K. Chatterjee, K. Hanckenberg, J. Shen, X. Zou, Y. Yan, J. Gu, Y. Yang, B. I. Yakobson, J. Lou, and P. Ajayan. Advanced Materials Interfaces 3, 1500669 (2016).

10. Incorporation of nitrogen defects for efficient reduction of CO2 via two-electron pathway on three-dimensional graphene foam
J. Wu†, M. Liu†, P. Sharma, R. Yadav, L. Ma, Y. Yang, X. Zou, X. Zhou, R. Vajtai, B. I. Yakobson, J. Lou, and P. Ajayan. Nano Letters 16(1), 466–470 (2016). †Co-first authors.

2015

9. Environment-controlled dislocation migration and superplasticity in monolayer MoS2
X. Zou, M. Liu, Z. Shi, and B. I. Yakobson. Nano Letters 15(5), 3495–3500 (2015).

8. Achieving Highly Efficient, Selective and Stable CO2 Reduction on Nitrogen Doped Carbon Nanotubes
J. Wu, R. M. Yadav, M. Liu, P. P. Sharma, C. S. Tiwary, L. Ma, X. Zou, X. Zhou, B. I. Yakobson, J. Lou, and P. M. Ajayan. ACS Nano 9(5), 5364–5371 (2015).

7. Nitrogen-doped carbon nanotube arrays for high-efficiency electrochemical reduction of CO2: on the understanding of defects, defect density, and selectivity
P. P. Sharma, J. Wu, R. M. Yadav, M. Liu, C. J. Wright, C. S. Tiwary, B. I. Yakobson, J. Lou, P. M. Ajayan, and X. Zhou. Angewandte Chemie International Edition 54, 13701–13705 (2015).

6. An Atomic Tomographic Study of Oxygen and Hydrogen Atoms and their Molecular in CVD Growth Graphene
S. Baik, L. Ma, Y. Kim, B. Li, M. Liu, D. Isheim, B. I. Yakobson, P. M. Ajayan, and D. N. Seidman. Small 11(44), 5968–5974 (2015).

2014

5. First-Principles Studies of Li Nucleation on Graphene
M. Liu, A. Kutana, Y. Liu, and B. I. Yakobson. Journal of Physical Chemistry Letters 5, 1225–1229 (2014).

4. Mechanically induced Metal-Insulator Transition in Carbyne
V. I. Artyukhov, M. Liu, and B. I. Yakobson. Nano Letters 14(8), 4224–4229 (2014).

3. New insights into the properties and interactions of carbynes as revealed by HRTEM and DFT analysis
G. Casillas, A. Mayoral, M. Liu, A. Ponce, V. I. Artyukhov, B. I. Yakobson, and M. Jose-Yacaman. Carbon 66, 436–441 (2014).

2013

2. Carbyne from First Principles: Chain of C atoms, a Nanorod or a Nanorope
M. Liu, V. I. Artyukhov, H. Lee, F. Xu, and B. I. Yakobson. ACS Nano 7, 10075–10082 (2013).

1. Feasibility of Lithium Storage on Graphene and Its Derivatives
Y. Liu, V. I. Artyukhov, M. Liu, A. R. Harutyunyan, and B. I. Yakobson. Journal of Physical Chemistry Letters 4, 1737–1742 (2013).