42. P. Alayoglu, V. Ocampo, Z. Wang, T. Chang, Y-S. Chen, M. Liu*, L. J. Murray*, N. P. Mankad*, “Electronic desymmetrization of Cu3(µ3-E) clusters (E=S, Se) induced by edge-to-face π-stacking interactions in the second coordination sphere”, submitted.
41. S. Gupta, J. Lei, J-J Zhang, X. Zou, H. Yu, M. Liu, B. I. Yakobson, “Two-dimensional Transition Metal Dichalcogenides: A Theory and Simulation Perspective”, submitted.
40. B. Liu, Y. Yan, M. Liu*, “Harnessing DFT and Machine Learning for Accurate Optical Gap Prediction in Conjugated Polymers”, submitted. ChemRxiv
39. J. Jin, S. Faraji, B. Liu, M. Liu*, “Comparative Analysis of Conventional Machine Learning and Graph Neural Network Models for Perovskite Property Prediction”, J. Phys. Chem. C. (2024). PDF
38. B. Liu, J. Jin, M. Liu*, “Mapping Structure-Property Relationships in Fullerene Systems: A Computational Study from C20 to C60“, npj computational materials, 10:227 (2024). PDF
37. S. Faraji, M. Liu*, “Transferable Machine Learning Interatomic Potential for Carbon Hydrogen Systems”, Physical Chemistry Chemical Physics, 26, 22346-22358 (2024) PDF
36. H. Jia, C. Duan, I. Kevlishvili, A. Nandy, M. Liu and H. J. Kulik, “Computational discovery of codoped single-atom catalysts for methane-to-methanol conversion”, ACS Catal., 14, 5, 2992-3005 (2024) PDF
35. H-Y. Wang, J. Jin, M. Liu*, “Unveiling the impact of axial ligands on Fe-N-C complexes through DFT simulation and machine learning analysis”, Artificial Intelligence Chemistry, 2, 100041 (2024) PDF
34. S. Faraji, Z. Wang, P. Lopez-Rivera, M. Liu*, “Advancements in computational approaches for rapid metal site discovery in carbon-based materials for electrocatalysis”, RSC Energy Advances, DOI: 10.1039/D3YA00321C (2023) PDF
33. Z. Wang, J. Jin, M. Liu*, “Atomic charge schemes comparison for Fe single-atom in graphitic carbon: insights from quantum simulations and machine learning”, J. Phys. Chem. C 127, 35, 17345-17354 (2023) PDF
Before joining UF:
32. A. Nandy, H. Adamji, D. W. Kastner, V. Vennelakanti, A. Nazemi, M. Liu, H. J. Kulik, “Using computational chemistry to reveal nature’s blueprints for single-site catalysis of C-H activation”, ACS Catal. 12, 15, 9281-9306 (2022)
31. M. Liu, A. Nazemi, M. G. Taylor, A. Nandy, C. Duan, A. H. Steeves, H. J. Kulik, “Large-scale analysis of electronic and geometric properties of bio-inspired Mo/W complexes”, ACS Catal. 12, 1, 383-396 (2022)
30. C. L. Ritt, M. Liu, P. T. Anh, E. Razi, H. J. Kulik, E. Menachem, “Machine learning enables the discovery of key ion selectivity mechanisms in polymeric membranes”, Science Advances, 8, eabl5771 (2022)
29. H. Jia, A. Nandy, M. Liu, H. J. Kulik, “Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts”, J. Mater. Chem. A, 10, 6193-6203 (2022)
28. Q. Wu, G. Wang, M. Liu, “On the sensitivity to density-functional approximations for CO binding energies of singlet-atom catalysts in nitrogen-doped graphene”, ChemPhysChem, 23, 5 (2022)
27. M. Liu, M. S. Hybertsen, Q. Wu, “A physical model for understanding the activation of MoS2 basal-plane sulfur atoms for the hydrogen evolution reaction”, Angew. Chem. Int. Ed. 59, 14835-14841 (2020)
26. M. Liu, Y. Shao, Q. Wu, “Charge reduction of ions in the Ionic Liquid 1-ethy-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide on the Au (111) surface”, Theor. Chem. Acc., 139, 24, (2020)
25. 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, “Stable and Efficient Single-atom Zn catalyst for CO2 reduction to CH4”, J. Am. Chem. Soc. 142, 12563-12567 (2020) (†Co-first author)
24. M. Liu*, H. L. Xin, and Q. Wu*, “Unusual strain effect of Pt-based L10 face-centered tetragonal core in core/shell nanoparticles for oxygen reduction reaction”, Phys Chem. Chem. Phys. 21, 6477-6484 (2019) (*Co-corresponding author)
23. J. Zhang, X. Tian, M. Liu*, H. Guo, J. Zhou, Z. Liu, Q. Wu and J. Lou*, “Cobalt modulated Mo-dinitrogen interaction in MoS2 for catalyzing ammonia synthesis”, J. Am. Chem. Soc. DOI: 10.1021/jacs.9b02501 (2019) (*Co-corresponding author)
22. X. Zou, M. Liu, B. I. Yakobson, “Electronic doping controlled migration of dislocations in polycrystalline 2D WS2”, Small, doi: 10.1002/smll.201805145, (2019)
21. 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, H. L. Xin, “Anomalous metal segregation observed in lithium-rice layered oxide provides new concepts in theoretical design for stable cathode in lithium-ion battery”, Nat. Comm. 10(1), 1650 (2019)
20. 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, “Optimizing PtFe intermetallics for oxygen reduction reaction fct-phased Pt-Fe intermetallic electrocatalyst for the oxygen reduction reaction: from DFT screening to in situ XAFS characterization”, Nanoscale, 11, 20301 (2019)
19. H. Fei, J. Dong, Y. Feng, CS. 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, AI. Kirkland, X. Duan, and Y. Huang, “General synthesis and definitive structural identification of MN4C4 single-atom catalysts with tunable electrocatalytic activities”, Nat. Catal., 1(1), 63 (2018)
18. C. Zhang, S. Yang, J. Wu, M. Liu, S. Yazdi, M. Ren, J. Sha, J. Zhong, K. Nie, AS. Jalilov, Z. Li, H. Li, BI. Yakobson, Q. Wu, E. Ringe, H. Xu, PM. Ajayan, and JM. Tour, “Electrochemical CO2 reduction with atomic iron-dispersed on nitrogen-doped graphene”, Adv. Energy Mater. 8, 1703487 (2018)
17. M. Liu, V. I. Artyukhov and B. I. Yakobson, “Mechanochemistry of one-dimensional boron, structural and electronic transitions”, J. Am. Chem. Soc.139 (5), 2111-2117 (2017)
16. X. Zou, M. Liu, J. Wu, P. M. Ajayan and B.I. Yakobson, “How the nitrogen-doped graphene quantum dots catalyze electroreduction of CO2 to hydrocarbons and oxygenates”, ACS Catal. 7(9), 6245-6250, (2017)
15. J. M. Alred, N. Gupta, M. Liu, Z. Zhang and B. I. Yakobson, “Mechanics of Materials Creation: Nanotubes, Graphene, Carbyne and Borophenes”, Procedia IUTAM 21, 17-24 (2017)
14. 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, J. M Tour, “Single-Atomic Ruthenium Catalytic Sites on Nitrogen-Doped Graphene for Oxygen Reduction Reaction in Acidic Medium”, ACS Nano 11(7), 6930-6941(2017)
13. V. Artyukhov, M. Liu, E. S. Penev, B. I. Yakobson, “A jellium model of a catalyst particle in carbon nanotube growth”, J. Chem. Phys. 146 (24), 244701 (2017)
12. 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, P. M. Ajayan, “Growth of molybdenum carbide-graphene hybrids from molybdenum disulfide atomic layer template”, Adv. Mat. Int. 4, 1600866 (2017)
11. 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. “Exfoliated two-dimensional transition metal disulfides for enhanced electrocatalysis of oxygen evolution reaction in acidic medium”, Adv. Mat. Int. 3, 1500669 (2016)
10. 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, “Incorporation of nitrogen defects for efficient reduction of CO2 via two-electron pathway on three-dimensional graphene foam”, Nano Lett.16(1), 466-470 (2016) (†Co-first author)
9. X. Zou, M. Liu, Z Shi, and B. I. Yakobson. “Environment-controlled dislocation migration and superplasticity in monolayer MoS2”, Nano Lett. 15(5), 3495-3500 (2015)
8. 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, “Achieving Highly Efficient, Selective and Stable CO2 Reduction on Nitrogen Doped Carbon Nanotubes”, ACS. Nano 9(5), 5364-5371 (2015)
7. 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, “Nitrogen-doped carbon nanotube arrays for high-efficiency electrochemical reduction of CO2: on the understanding of defects, defect density, and selectivity”, Angew. Chem. Int. Ed. 54, 13701-13705 (2015)
6. S. Baik, L. Ma, Y. Kim, B. Li, M. Liu, D. Isheim, B. I. Yakobson, P. M. Ajayan, and D. N. Seidman, “An Atomistic Tomographic Study of Oxygen and Hydrogen Atoms and their Molecules in CVD Grown Graphene”, Small, 11(44), 5968-5974(2015)
5. M. Liu, A. Kutana, Y. Liu, and B. I. Yakobson, “First-Principles Studies of Li Nucleation on Graphene”, J. Phys. Chem. Lett. 5, 1225-1229 (2014)
4. V. I. Artyukhov, M. Liu, and B. I. Yakobson, “Mechanically induced Metal-Insulator Transition in Carbyne”, Nano Lett. 14(8), 4224-4229 (2014).
3. G. Casillas, A. Mayoral, M. Liu, A. Ponce, V. I. Artyukhov, B. I. Yakobson and M. Jose-Yacaman, “New insights into the properties and interactions of carbynes as revealed by HRTEM and DFT analysis”, Carbon 66, 436-441 (2014).
2. M. Liu, V. I. Artyukhov, H. Lee, F. Xu and B. I. Yakobson, “Carbyne from First Principles: Chain of C atoms, a Nanorod or a Nanorope”, ACS Nano 7, 10075-10082 (2013).
1. Y. Liu, V. I. Artyukhov, M. Liu, A. R. Harutyunyan and B. I. Yakobson, “Feasibility of Lithium Storage on Graphene and Its Derivatives”, J. Phys.Chem. Lett. 4, 1737-1742 (2013)