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Journal Articles

|Google Scholar |ResearchGate |ORCID |Web of Science |
|2026 |2025 |2024 |2023 |2022 |2021 |2020 |2019|2018|2017|2016 |2015|2014|before 2014|

Selected

  1. Enhanced Li-ion diffusion improves N2-to-NH3 current efficiency at 100 mA cm−2
    Zhang Q; Li HM; Yu PP; Liu PY; Sun N; Wang YY; Tu CL; Liu YP; Wang Y; Yue XY; Ma LL; Wen W; Xu JY; Liang ZF; Ma JY; Song F; Liang Z; Sun H; Ling DS; Liang HY; Liu F; Hu YF; Cheng T*; Li J*;
    Science 2026, 391, 724-729.
    https://doi.org/10.1126/science.adw5462
  2. Towards long-life 500 Wh kg−1 lithium metal pouch cells via compact ion-pair aggregate electrolyte
    Jie YL; Wang SY; Weng ST; Liu Y; Tang C; Li XP; Zhang ZF; Zhang YC; Chen YW; Huang FY; Xu YL; Li WX; Guo YZ; He ZX; Ren XD; Lu YH; Cao RG; Yan PF; Cheng T*; Wang XF*; Jiao SH*; Xu DS*;
    Nat. Energy 2024, 9, 987-998.
    https://doi.org/10.1038/s41560-024-01565-z
  3. Urea Synthesis via Electrocatalytic Oxidative Coupling of CO with NH3 on Pt
    Xiong HC; Yu PP; Chen KD; Lu SK; Hu QK; Cheng T*; Xu BJ*; Lu Q*;
    Nat. Catal. 2024, 7, 785-795.
    https://doi.org/10.1007/s12598-024-02903-6
  4. Predicted operando Polymerization at Lithium Anode via Boron Insertion
    Liu Y; Yu PP; Sun QT; Wu Y; Xie M; Yang H; Cheng T*; Goddard WA;
    ACS Energy Lett. 2021, 6, 2320.
    https://doi.org/10.1021/acsenergylett.1c00907
  5. Effects of High and Low Salt Concentration in Electrolytes at Lithium−Metal Anode Surfaces using DFT-ReaxFF Hybrid Molecular Dynamics Method
    Liu Y; Sun QT; Yu PP; Wu Y; Xu L; Yang H; Xie M; Cheng T*; Goddard III WA;
    J. Phys. Chem. Lett. 2021, 12, 2922–2929.
    https://doi.org/10.1021/acs.jpclett.1c00279
  6. Reaction Intermediates During Operando Electrocatalysis Identified from Full Solvent Quantum Mechanics Molecular Dynamics
    Cheng T; Fortunelli A; Goddard WA*;
    Proc. Natl. Acad. Sci. U.S.A. 2019, 116, 7718-7722.
    https://doi.org/10.1073/pnas.1821709116
  7. Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH.
    Cheng T; Wang L; Boris MV; Goddard WA*;
    J. Am. Chem. Soc. 2018, 140, 7787-7790.
    http://dx.doi.org/10.1021/jacs.8b04006
    (J. Am. Chem. Soc. Spotlights)
    https://pubs.acs.org/doi/pdfplus/10.1021/jacs.8b05954
  8. Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance
    Cheng T; Xiao H; Goddard WA*;
    J. Am. Chem. Soc. 2017, 139, 11642-11645.
    http://dx.doi.org/10.1021/jacs.7b03300

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2026

  1. Amorphous MoOx Interfaces Activate Pt Nanoclusters for Ultralow-Overpotential Chlorine Evolution
    Tang LP; Zhao TQ; Xie JS; Fu LK; Li YP; Bu YF; Fu YF; Zhou JH; Xu BJ; Cheng T*; Li MF*;
    Angew. Chem. Int. Ed. 2026, , .
    https://doi.org/10.1002/anie.7262304
  2. Oxidation-resistant AgRuIr alloy nanocages for efficient and enduring oxygen evolution in proton exchange membrane electrolysis
    Wang XX; Yu PP; Liu MX; Wang L; Shang FF; Zhang FP; Liu ZJ; Bai YK; Liu K; Zhang L; Yang SC; Zhang Q; Cheng T; Gao CB*;
    Nat. Commun. 2026, , .
    https://doi.org/10.1038/s41467-026-71943-6
  3. Differentiating interfacial water structures via alkali metal cation promotor for H2O2 electrosynthesis in acid
    Wang YF*; Duan PY; Liao YQ; Wang H; Li BB; Zhang HY; Yang H*; Cheng T*; Sun JY*;
    Nat. Commun. 2026, , .
    https://doi.org/10.1038/s41467-026-71584-9
  4. Dynamic migration of framework Al atoms during the crystallization of MOR zeolite
    Zhou YD; Liao YQ; Lou CY; Han JF; Ding XZ; Chen N; Wang XH; Li YH; Niu J; Sun J; Wang L; Xiao FS; Gu XW; Zhu JR; Cheng T*; Tian P; Yan WF; Zhang FX; Xu ST*; Wei YX; Liu ZM;
    J. Energy Chem. 2026, 117, 657-668.
    https://doi.org/10.1016/j.jechem.2026.02.048
  5. Knittable, thermally insulating, and sustainable aerogel fibers enabled by ion-mediated hierarchical assembly
    Xiao G; Ma XT; Ma BY; Chen ZC; Qi XX; Shen C; Li JY; Yang YN; Lin ZW; Yao SD; Yue JN; Duan SY; Yang WF; Zhang X; Cheng T*; Ma PB*; Shao YL*; Zhang J*;
    Nat. Commun. 2026, 17, 3335.
    https://doi.org/10.1038/s41467-026-69790-6
  6. Dual-Ion Confined-Region Channels Enable Rapid Ion Transport for All-Solid-State Lithium Metal Batteries
    Ma XY; Yu JT; Gui X; Liu Y; Hu Y; Pan LN; She YP; Kuang Y; Cheng T*; Yan F*;
    J. Am. Chem. Soc. 2026, 148, 8784-8794.
    https://doi.org/10.1021/jacs.5c21322
  7. Enhanced Li-ion diffusion improves N2-to-NH3 current efficiency at 100 mA cm−2
    Zhang Q; Li HM; Yu PP; Liu PY; Sun N; Wang YY; Tu CL; Liu YP; Wang Y; Yue XY; Ma LL; Wen W; Xu JY; Liang ZF; Ma JY; Song F; Liang Z; Sun H; Ling DS; Liang HY; Liu F; Hu YF; Cheng T*; Li J*;
    Science 2026, 391, 724-729.
    https://doi.org/10.1126/science.adw5462
  8. Weakly-Solvated and Co-Intercalation-Free Ether-Based Electrolytes Enhance the Low- Temperature and Fast-Charging Performance of LiFePO4||Graphite Batteries
    Wang ZW; Gu XW; Zhu JC; Zhong C; Xu SW; Weng ST; Liu BW; Wang ZX; Li YJ*; Cheng T*; Wang XF*;
    Angew. Chem. Int. Ed. 2026, 138, e21171.
    https://doi.org/10.1002/ange.202521171
  9. Revealing the direct role of cobalt in oxygen evolution reaction initiation over high-performance iridium-cobalt oxide catalysts
    Lin QY; Sun QT; Xu HJ; Yu FY; Li WW; Yu HZ; Shao MW; Huang H; Fan ZL*; Cheng T*; Liao F*; Liu Y*; Kang ZH*;
    J. Mater. Chem. A 2026, 14, 10646-10656.
    https://doi.org/10.1039/D5TA09735E
  10. Grain-Boundary-Enriched SEI via Field Regulation Enables Anode-Less Potassium Metal Batteries
    Lian XY; Wu YZ; Li JY; Zhang XZ; Ju ZJ*; Chen ZA; Liu Q; Xu R; Song YQ; Cheng T*; Tao XY; Sun JY*;
    Adv. Funct. Mater. 2026, , .
    https://doi.org/10.1002/adfm.202528259
  11. Tuning ionic transport in 2D ionic COFs through ultrasound-driven morphology engineering
    Hu X; Shi YF; Wang ZM; Wei YH; Zhang Z; Yang H; Cheng T; Lu G; Tang KJ; Ivasenko O*; Zhang ZS*; Fang Y*;
    J. Mater. Chem. A 2026, 14, 7518-7526.
    http://dx.doi.org/10.1039/D5TA08950F

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2025

  1. Atomic-Level Mechanistic Insights into Carbonate Electrolyte Degradation on High-Voltage LiCoO2 Cathodes
    Yin TX; Jian JH; Liu Y*; Gu XW; Wu JY; Tang C*; Cheng T*;
    Chin. J. Chem. Phys. 2025, 38, 438-446.
    https://doi.org/10.1063/1674-0068/cjcp2505068
  2. Binding Energy-Assisted Oxidation Potential as a Measure of Prelithiation Capability
    Cao MY; Ma BY; Li YX; Xu SW; Zhang SM; Gao YR*; Cheng T*; Wang XF*; Sun XL; Liu YF; Wang ZX*; Chen LQ;
    Angew. Chem. Int. Ed. 2026, 138, e15463.
    https://doi.org/10.1002/ange.202515463
  3. Real-Space Quantitative Molecular Analysis at Single-Molecule Resolution
    Feng JL; Li WB; Ma MM; Zhang JY; He TY; Cheng T; Dai S*; Song B*; Shen BY*;
    J. Am. Chem. Soc. 2025, 147, 33571-33580.
    https://doi.org/10.1021/jacs.5c08253
  4. Water Splitting for Hydrogen and Hydrogen Peroxide Co-Production by Carbon-Based Photocatalyst with Two Types Active Sites
    He TW; Tang HC; Wang JX; Huang H*; Cheng T*; Liu Y*; Kang ZH*;
    Small 2025, 21, 2510841.
    https://doi.org/10.1002/smll.202510841
  5. Fabricating Thermoconductive Phase-Change Fiber via Solvent-Regulated Encapsulation in Carbon Nanotube Network
    Huang YF; Yang XY; Li JY; Niu YT; Xiao G; Shen C; Qi XX; Ma XT; Ma PB; Yong ZZ; Jian MQ; Cheng T*; Zhang Y*; Shao YL*; Zhang J*;
    ACS Nano 2025, 19, 39086-39097.
    https://doi.org/10.1021/acsnano.5c11221
  6. Patching Solid Electrolyte Interphase via Modulating Anion Decomposition Reactions for Stable Lithium Metal Batteries
    Li JL; Zhang XQ*; Yu PP; Sun S; Yang LK; Wang YN; Zheng Z; Yan XY; Feng WJ; Chen XR*; Cheng T; Huang JQ*;
    Angew. Chem. Int. Ed. 2025, 138, e25130.
    https://doi.org/10.1002/ange.202525130
  7. Atomic Real-Space Imaging of Molecular Statics and Dynamics at Confined States
    Liu YS; Xu L; Chen X*; Huang N; Ma MM; Wang HQ; Song B*; Cheng T*; Wei F*; Shen BY*;
    Phys. Rev. Lett. 2025, 135, 183001.
    https://doi.org/10.1103/sd72-g4t8
  8. Atomic Real-Space Imaging of the Phase Distribution in Halide Perovskites
    Ma MM; Zhang JY; Zhang XL; Chen X; Song B; Cheng T; Yuan JY*; Wei F; Shen BY*;
    Nano Lett. 2025, 25, 13711-13719.
    https://doi.org/10.1021/acs.nanolett.5c04031
  9. Oxygen functionalization of carbon quantum dots enables efficient acidic hydrogen peroxide electrosynthesis
    Ni BX; Guo HZ; Yang H; Tao YH; Chen ZH; Chu JH; Wang J; Ye YF; Wei H; Cai WB; Cheng T*; Wang L*; Jiang K*;
    Nat. Commun. 2025, 17, 221.
    https://doi.org/10.1038/s41467-025-66920-4
  10. Metal-free carbon dots toward bio-green hydrogen evolution via photocatalysis
    Wang JX; Feng S; He TW; Li ZN; Shi TY; Cheng T*; Huang H*; Liu Y; Kang ZH*;
    Nanoscale 2026, 18, 2131-2143.
    https://doi.org/10.1039/D5NR04472C
  11. In Situ Polymerized Polysiloxane Enables Cohesive Solid-Electrolyte Interphase for Practical Lithium-Metal Batteries
    Wang YN; Liu Y; Zhang XQ*; Sun S; Li Y; Li JL; Zhang QK; Zheng Z; Feng WJ; Li BQ; Cheng T; Wen R; Huang JQ*;
    Adv. Mater. 2025, 38, e19565.
    https://doi.org/10.1002/adma.202519565
  12. Weakly-Solvated and Co-Intercalation-Free Ether-Based Electrolytes Enhance the Low-Temperature and Fast-Charging Performance of LiFePO4||Graphite Batteries
    Wang ZW; Gu XW; Zhu JC; Zhong C; Xu SW; Weng ST; Liu BW; Wang ZX; Li YJ*; Cheng T*; Wang XF*;
    Angew. Chem. Int. Ed. 2025, 65, 2521171.
    https://doi.org/10.1002/anie.202521171
  13. Enhanced photocatalytic CO2 reduction via S atom-promoted carbon nitride complexed with imidazolium-based ionic liquids: Achieving superior selectivity
    Xu Q; Wang S; Wang YT; Wu XK; Dai JT; Liu JL*; Fang D; Zhang C; Sun SX; Cheng T; Yang H*; Xu GD*; Ren XM; Kou JH*;
    Sep. Purif. Technol. 2025, 367, 132888.
    https://doi.org/10.1016/j.seppur.2025.132888
  14. Microenvironment engineering by targeted delivery of Ag nanoparticles for boosting electrocatalytic CO2 reduction reaction
    Xu T; Yang H; Lu TR; Zhong R; Lv JJ*; Zhu S; Zhang MM; Wang ZJ; Yuan YY; Li J; Wang JC; Jin HL; Pan S; Wang X*; Cheng T*; Wang S*;
    Nat. Commun. 2025, 16, 977.
    https://doi.org/10.1038/s41467-025-56039-x
  15. Polymer-tethered pyridine tunes activities of the two distinct CO2 electroreduction sites on Cu
    Zeng F; Wang X; Yin TX; Shen JL; Pan BB; Teng WZ; Cheng T*; Wang YH*;
    Nat. Commun. 2025, 16, 11511.
    https://doi.org/10.1038/s41467-025-66673-0
  16. Accelerated Defluorination Kinetics for an Ultrathin Solid-Electrolyte Interphase in Durable Lithium Metal Batteries
    Zhang QK; Li Y; Yu PP; Zhang XQ*; Wang YN; Zhao YX; Sun S; Li JL; Ding XQ; Zheng Z; Feng WJ; Yao N; Li BQ; Peng HJ; Cheng XB; Wen R; Cheng T*; Zhang Q*; Huang JQ*;
    J. Am. Chem. Soc. 2025, 148, 6915-6925.
    https://doi.org/10.1021/jacs.5c16009
  17. Pd-promoted reduction and restructuring of an In2O3-based catalyst for CO2 hydrogenation at room temperature
    Zhang X*; Kraushofer F; Yuan Q; Wang YX; Krinninger M; Su ZK; Gai HZ; Goodman K; Zhang XZ; Wang Y; Tong X*; Cheng T*; Wu JF*; Lechner BAJ*; Blum M*;
    J. Catal. 2025, 454, 116618.
    https://doi.org/10.1016/j.jcat.2025.116618
  18. 0.5% Graphene Slashed 38.8 °C Supercooling in Plastic Crystals
    Zhang XY; Xu L; Shao YY; Huang XD; Zhao ZY; Liu FC; Hao H; Sun WY; Cao N; Sun JL; Qiu L; Gao P; Liu L; Peng HL; Wang LF; Li YL; Cheng T*; Shao YL*; Zhang J*;
    J. Am. Chem. Soc. 2025, 147, 42253-42261.
    https://doi.org/10.1021/jacs.5c06886
  19. In Situ Electrochemical Polymerization Enabling High-Performance Quasi-Solid-State Batteries
    Zhu JC; Ma BY; Zhong C; Wang ZW; Tian CX; Weng ST; Li S; Cao MY; Wang ZX*; Li YJ*; Cheng T*; Wang XF*;
    Adv. Energy Mater. 2026, 16, e04413.
    https://doi.org/10.1002/aenm.202504413
  20. Engineering catalyst–support interactions in cobalt phthalocyanine for enhanced electrocatalytic CO2 reduction: the role of graphene-skinned Al2O3
    Bai QQ; Ma BY; Wei L; Ma MT; Zheng ZY; Hua W; Jiao ZY; Wang M; Yuan HH; Wei ZH; Cheng T; Ke XX; Zhong J; Lyu FL*; Deng Z*; Peng Y*;
    Chem. Sci. 2025, 16, 11587-11597.
    https://doi.org/10.1039/D5SC02616D
  21. Electrostatic Catalysis-Driven Asymmetric SEI for Dendrite-Free Lithium Metal Anodes
    Zhou CH; Liu Y; Mei P; Zhang Y; Ai B; Hong LX; Cheng T*; Zhang Wei*;
    Adv. Funct. Mater. 2025, 35, 2508326.
    https://doi.org/10.1002/adfm.202508326
  22. Oxidative etching and regrowth route to icosahedral gold nanocrystals with strain-enhanced electrocatalytic properties
    Wang XX; Xu ZS; Yang H; Mu ZR; Liu ZJ; Fan QK; Cheng T*; Gao CB*;
    Nano Res. 2025, 18, 94907662.
    https://doi.org/10.26599/NR.2025.94907662
  23. Metastable palladium oxide for highly efficient and selective chlorine evolution reaction
    Ma MJ; Xu L; Zhu WX; Liao F; Huang H; Shao Q*; Chen ZL; Chen JX; Feng K; Zhong J; Yang H; Cheng T*; Liu Y*; Menezes PW*; Shao MW*; Kang ZH*;
    Chem. Eng. J. 2025, 512, 162396.
    https://doi.org/10.1016/j.cej.2025.162396
  24. Imaging molecular structures and interactions by enhanced confinement effect in electron microscopy
    Ma MM; Yu QN; Zhang JY; Chen X*; Li WB; Qu XL; Zhang XL; Feng JL; Wei F; Yuan JY; Cheng T; Dai S; Wang Y*; Song B*; Shen BY*;
    Nat. Commun. 2025, 16, 2447.
    https://doi.org/10.1038/s41467-025-57816-4
  25. Off-Equilibrium Hydrothermal Synthesis of High-Entropy Alloy Nanoparticles
    Zhang ZX; Yu PP; Liu ZJ; Liu K; Mu ZR; Wen ZB; Lin J; Ke SY; Zhang BQ*; Cheng T*; Gao CB*;
    J. Am. Chem. Soc. 2025, 147, 9640-9652.
    https://doi.org/10.1021/jacs.4c17756
  26. Dynamic evolution of cathode-electrolyte interphase in lithium metal batteries with ether electrolytes
    Chen YW; Li MH; Jie YL; Liu Y; Zhang ZF; Yu PP; Li WX; Liu Y; Li XP; Huang FY; Lei ZW; Yan PF; Cheng T*; Gu MD*; Jiao SH*; Cao RG*;
    Joule 2025, 9, 9101885.
    https://doi.org/10.1016/j.joule.2025.101885
  27. Popularizing Holistic High-Index Crystal Plane via Nonepitaxial Electrodeposition Toward Hydrogen-Embrittlement-Relieved Zn Anode
    Zou YH; Mu YB; Xu L; Qiao CP; Chen ZA; Guo WY; Gu JX; Su YW; Zeng L*; Cheng T*; Sun JY*;
    Adv. Mater. 2025, 37, 2413080.
    https://doi.org/10.1002/adma.202413080
  28. Carbon-dots-facilitated oxygen migration in heterophase iridium oxide for enhanced acidic water oxidation
    Zhu WX; Yin K; Ma Mengjie; Sun QT; Liao F*; Huang H; Chen JX; Feng K; Yang H; Zhong J; Cheng T*; Shao MW*; Liu Y*; Kang ZH*;
    Chin. J. Chem. 2025, 36, 110749.
    https://doi.org/10.1016/j.cclet.2024.110749
  29. A Thermally Robust Biopolymeric Separator Conveys K+ Transport and Interfacial Chemistry for Longevous Potassium Metal Batteries
    Wang YY; Xu L; Chen XP; Chen ZA; Li XH; Guo WY; Cheng T*; Yi YY*; Sun JY*;
    ACS Nano 2025, 19, 3920-3930.
    https://doi.org/10.1021/acsnano.4c16664
  30. Tailoring Water-in-DMSO Electrolyte for Ultra-stable Rechargeable Zinc Batteries
    Ren HZ; Li S; Xu L; Wang L; Liu XX; Wang L; Liu Y; Zhang L; Zhang H; Gong YX; Lv CD; Chen DP; Wang JX; Lv Q; Li YQ; Liu HK; Wang DL*; Cheng T*; Wang B*; Chao DL*; Dou SX;
    Angew. Chem. Int. Ed. 2025, 64, e202423302.
    https://doi.org/10.1002/anie.202423302
  31. An electric double layer regulator empowers a robust solid–electrolyte interphase for potassium metal batteries
    Lian XY; Xu L; Ju ZJ; Chen ZA; Chen XP; Yi YY; Tian ZN; Cheng T*; Dou SX; Tao XY*; Sun JY*;
    Energy Environ. Sci. 2025, 18, 322-333.
    https://doi.org/10.1039/D4EE03978E
  32. Constructing Ru-Co2P Lewis Acid–Base Pairs to Prompt Hydrogen Evolution Reaction in Alkaline Seawater Electrolyte
    Jiang BB; Xiao H; Li JY; Tang HL; Chen H; Deng SJ; Tan YW; Yu C; Wang JW; Huang AJ; Cheng T; Yang H*; Yin K*; Wu KL*;
    Small 2025, 21, 2406900.
    https://doi.org/10.1002/smll.202406900
  33. Riveting Nucleation Enabled Long Cycling Life Calcium Metal Anodes
    Han YH; Guo YZ; Zhou JB; Ding X; Zhang YC; Li WX; Liu Y; Chen YW; Jie YL; Lei ZW; Liu Y; Guan Y; Tian YC; Cheng T; Chen MQ; Jiao SH*; Cao RG*;
    Adv. Mater. 2025, 37, 2415657.
    https://doi.org/10.1002/adma.202415657
  34. Synchronous Modulation of H-bond Interaction and Steric Hindrance via Bio-molecular Additive Screening in Zn Batteries
    Guo WY; Xu L; Su YW; Zhao LM; Ding YF; Zou YH; Zheng GP; Cheng T*; Sun JY*;
    Angew. Chem. Int. Ed. 2025, 64, e202417125.
    https://doi.org/10.1002/anie.202417125

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2024

  1. Atomic Imaging of Multi-Dimensional Ruddlesden–Popper Interfaces in Lead-Halide Perovskites
    Liu YS; Liu SY; Xu L; Ma MM; Zhang XL; Chen X; Wei F; Song B; Cheng T; Yuan JY*; Shen BY*;
    Small 2024, 20, 2400013.
    https://doi.org/10.1002/smll.202400013
  2. Air-Stable Na3.5C6O6 as a Sodium Compensation Additive in Cathode of Na-Ion Batteries
    Cao MY; Xu L; Guo YJ; Li YX; Fang Q; Liu Y; Bai R; Zhu JC; Gao YR*; Cheng T; Li JF; Wang XF*; Guo YG; Wang ZX*; Chen LQ;
    Small 2024, 20, 2400498.
    https://doi.org/10.1002/smll.202400498
  3. Air-Stable Li2C6O6 and Li4C6O6 as High-Efficiency Lithium Compensation Additives in Cathode
    Cao MY; Ma BY; Zhang SM*; Li HJ; Chu H; Gao YR*; Cheng T*; Wang XF*; Sun XL; Wang ZX*; Chen LQ;
    Energy Mater. Adv 2024, 5, 0135.
    https://doi.org/10.34133/energymatadv.0135
  4. Cation Enrichment Promotes High-rate CO Electroreduction to C2+ Liquid Products
    Cui CY; Xu L; Yu PP; Wang N; Ni FL; Guo W; Yang H; Cheng T; Zhang B*;
    ChemSusChem 2024, 18, e202400940.
    https://doi.org/10.1002/cssc.202400940
  5. Crystalline Texture Reengineering of Zinc Powder-Based Fibrous Anode for Remarkable Mechano-Electrochemical Stability
    Shao# YY; Xia# Z; Xu L; Zhang XY; Yang DZ; Yang ZC; Luo JR; Xiao G; Yang YN; Su YW; Lu GQ; Sun JY; Cheng T; Shao YL*;
    Adv. Mater. 2024, 36, 2407143.
    https://doi.org/10.1002/adma.202407143
  6. A metal-free cascaded process for efficient H2O2 photoproduction using conjugated carbonyl sites
    He TW; Tang HC; Wu J; Wang JX; Zhang ML; Lu C; Huang H; Zhong J; Cheng T*; Liu Y*; Kang ZH*;
    Nat. Commun. 2024, 15, 7833.
    https://doi.org/10.1038/s41467-024-52162-3
  7. Unraveling the Potential Dependence of Active Structures and Reaction Mechanism of Ni‐based MOFs Electrocatalysts for Alkaline OER
    Xu WX; Tao Y; Zhang H*; Zhu JR; Shao WJ; Sun JS; Xia YJ; Ha Y; Yang H*; Cheng T; Sun XH*;
    Small 2024, 20, 2407328.
    https://doi.org/10.1002/smll.202407328
  8. Degradation mechanism and enhanced stability of the organolithium for pre-lithiation
    Xu SW; Liu Y; Cao MY; Wu QL; Ma BY; Fang Q; Chen LQ; Li YJ; Cheng T*; Wang ZX*; Wang XF*;
    Adv. Energy Mater. 2024, 15, 2402941.
    https://doi.org/10.1002/aenm.202402941
  9. Boosting the acidic water oxidation activity by an interfacial oxygen migration in rutile-1T-heterophase IrO2 catalysts
    Zhu WX; Sun QT; Ma MJ; Liao F*; Shao Q; Huang H; Feng K; Qin KY; Shi J; Yu H; Gao DD; Chen JX; Yang H; Yu PP; Zhong J; Cheng T*; Shao MW*; Liu Y*; Kang ZH*;
    Nano Energy 2024, 131, 110280.
    https://doi.org/10.1016/j.nanoen.2024.110280
  10. Real-space imaging for discovering a rotated node structure in metal-organic framework
    Feng JL; Feng ZP; Xu6 L; Meng HB; Chen X*; Ma MM; Wang L; Song B; Tang X; Dai S; Wei F*; Cheng T*; Shen BY*;
    Nat. Commun. 2024, 15, 6962.
    https://doi.org/10.1038/s41467-024-51384-9
  11. Aluminum Corrosion Chemistry in High-voltage Lithium Metal Batteries with LiFSI-based Ether Electrolytes
    Chen YW; Huang FY; Xie M; Han YH; Li WX; Jie YL; Zhu XB; Cheng T; Cao RG*; Jiao SH*;
    ACS Appl. Mater. Interfaces. 2024, 16, 47581–47589.
    https://doi.org/10.1021/acsami.4c09083
  12. In-situ polymerized high-voltage solid-state lithium metal batteries with dual-reinforced stable interfaces
    Lv Q; Li C; Liu Y; Jing YT; Wang B*; Sun JG; Wang HM; Wang L; Wu BC; Cheng T*; Wang DL; Liu HK; Dou SX*; Wang J*;
    ACS Nano 2024, 18, 23253–23264.
    https://doi.org/10.1021/acsnano.4c06057
  13. Acetonitrile-based Local High-Concentration Electrolytes for Advanced Lithium Metal Batteries
    Li MH; Liu Y; Yang XM*; Zhang Q; Cheng YF; Zhou QW; Cheng T*; Gu M*;
    Adv. Mater. 2024, 36, 2404271.
    https://doi.org/10.1002/adma.202404271
  14. Locally Varying Surface Binding Affinity on Pd-Au Nanocrystals Enhances Electrochemical Ethanol Oxidation Activity
    Wang XX#; Yang H#; Liu MX; Liu ZJ; Liu K; Mu ZR; Zhang Y; Cheng T*; Gao CB*;
    ACS Nano 2024, 18, 18701–18711.
    https://doi.org/10.1021/acsnano.4c06063
  15. Regulating Oxygen Vacancy of 3R Phase Iridium Oxide by Loading Platinum Nanoparticles for Efficient Hydrogen Evolution
    Guo RQ#; Wang JJ#; Li JY#; Li HQ; Wang HH; Cao Y; Chen JX; Cheng T; Yang H*; Sheng MQ*;
    ACS Catal. 2024, 14, 11164–11171.
    https://doi.org/10.1021/acscatal.4c02062
  16. Stable Zinc Anode Solid Electrolyte Interphase via Inner Helmholtz Plane Engineering
    Luo JR; Xu L; Yang YN; Huang S; Zhou YJ; Shao YY; Wang TH; Zhao JQ; Zhao XX; Tian JM; Guo SH; Cheng T*; Shao YL*; Zhang J*;
    Nat. Commun. 2024, 15, 6471.
    https://doi.org/10.1038/s41467-024-50890-0
  17. Towards long-life 500 Wh kg−1 lithium metal pouch cells via compact ion-pair aggregate electrolyte
    Jie YL#; Wang SY#; Weng ST#; Liu Y#; Tang C; Li XP; Zhang ZF; Zhang YC; Chen YW; Huang FY; Xu YL; Li WX; Guo YZ; He ZX; Ren XD; Lu YH; Cao RG; Yan PF; Cheng T*; Wang XF*; Jiao SH*; Xu DS*;
    Nat. Energy 2024, 9, 987–998.
    https://doi.org/10.1038/s41560-024-01565-z
  18. Optimization of Lithium Metal Anode Performance: Investi-gating the Interfacial Dynamics and Reductive Mechanism of Asymmetric Sulfonylimide Salts
    Feng S; Yin TX; Bian LT; Liu Y*; Cheng T*;
    Batteries 2024, 10, 180.
    https://doi.org/10.3390/batteries10060180
  19. Modulating the Interfacial Microenvironment via Zwitterionic Additive for Long-Cycling Aqueous Zn-ion Batteries
    Xie YW; Feng S; Gao JC; Cheng T*; Zhang L*;
    Sci. China Mater. 2024, 67, 2898–2907.
    https://doi.org/10.1007/s40843-024-2972-7
  20. Fast Interfacial Defluorination Kinetics Enables Stable Cycling of Low-Temperature Lithium Metal Batteries
    Li XP; Li MH; Liu Y; Jie YL; Li WX; Chen YW; Huang FY; Zhang YC; Cheng T*; Gu M*; Jiao SH*; Cao RG*;
    J. Am. Chem. Soc. 2024, 146, 17023–17031.
    https://doi.org/10.1021/jacs.3c14667
  21. Urea Synthesis via Electrocatalytic Oxidative Coupling of CO with NH3 on Pt
    Xiong HC#; Yu PP#; Chen KD; Lu SK; Hu QK; Cheng T*; Xu BJ*; Lu Q*;
    Nat. Catal. 2024, 7, 785–795.
    https://doi.org/10.1038/s41929-024-01173-w
  22. Electrochemically activated metal oxide sites at Rh–Ni2P electrocatalyst for efficient alkaline hydrogen evolution reaction
    Peng C; Li JY; Shi LX; Wang MY; Wang WH; Cheng T; Yang PZ*; Yang H*; Wu KL*;
    Rare Metals 2024, 43, 6416–6425.
    https://doi.org/10.1007/s12598-024-02903-6
  23. Edge sites dominate the hydrogen evolution reaction on platinum nanocatalysts
    Huang ZH#; Cheng T#; Shah AH; Zhong GY; Wan CZ; Wang PQ; Ding MN; Huang J; Wan Z; Wang SB; Cai J; Peng BS; Liu HT; Huang Y*; Goddard WA*; Duan XF*;
    Nat. Catal. 2024, 7, 678–688.
    https://doi.org/10.1038/s41929-024-01156-x
  24. Sulfur-tuned main-group Sb−N−C catalysts for selective 2-electron and 4-electron oxygen reduction
    Mei M; Yang H; Cheng T*; Fei HL*;
    Adv. Mater. 2024, 36, 2402963.
    https://doi.org/10.1002/adma.202402963
  25. Conversion mechanism of sulfur in room-temperature sodium-sulfur battery with carbonate-based electrolyte
    Jin F; Wang B*; Wang RJ; Liu Y; Zhang N; Bao CY; Wang DL*; Cheng T*; Liu HK; Dou SX*;
    Energy Storage Mater. 2024, 69, 103388.
    https://doi.org/10.1016/j.ensm.2024.103388
  26. Tailoring Localized Electrolyte via a Dual-Functional Protein Membrane Toward Stable Zn Anodes
    Guo WY; Xu L; Su YW; Tian ZN; Qiao CP; Zou YH; Chen ZA; Yang XZ; Cheng T*; Sun JY*;
    ACS Nano 2024, 18, 10642–10652.
    https://doi.org/10.1021/acsnano.4c02740
  27. Efficient Circularly Polarized Luminescence and Bright White Emission from Hybrid Indium-based Perovskites via Achiral Building Blocks
    Du LP; Zhou QW; He QQ; Liu Y; Lv HJ; Shen YQ; Sheng LL; Cheng T; Yang H*; Fang Y*; Ning WH*;
    Adv. Funct. Mater. 2024, 34, 2315676.
    https://doi.org/10.1002/adfm.202315676
  28. Interfacial Polymerization Mechanisms Assisted Flame Retardancy Process of a Low-Flammable Electrolytes on Lithium Anode
    Ma BY; Liu Y*; Sun QT; Yang H; Xie M; Cheng T*;
    J. Colloid Interface Sci. 2024, 660, 545-554.
    https://doi.org/10.1016/j.jcis.2024.01.122
  29. Nitrogen contained Rhodium Nanosheet Catalysts for Efficient Hydrazine Oxidation Reaction
    Shi J#; Sun QT#; Chen JX; Zhu WX; Cheng T; Ma MJ; Fan ZL*; Yang H*; Liao F*; Shao MW*; Kang ZH*;
    Appl. Catal. B 2024, 343, 123561.
    https://doi.org/10.1016/j.apcatb.2023.123561
  30. Layered Quasi-Nevskite Metastable-Phase Cobalt Oxide Accelerates Alkaline Oxygen Evolution Reaction Kinetics
    Fan ZL#; Sun QT#; Yang H; Zhu WX; Liao F; Shao Q; Zhang TY; Huang H; Cheng T; Liu Y*; Shao MW*; Shao MH*; Kang ZH*;
    ACS Nano 2024, 18, 5029–5039.
    https://doi.org/10.1021/acsnano.3c11199

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2023

  1. In situ Imaging of the Atomic Phase Transition Dynamics in Metal Halide Perovskites
    Ma MM; Zhang XL; Chen X; Xiong H; Xu L; Cheng T; Yuan JY; Wei F; Shen BY*;
    Nat. Commun. 2023, 14, 7142.
    https://doi.org/10.1038/s41467-023-42999-5
  2. A Holistic Additive Protocol Steers Dendrite-Free Zn(101) Orientational Electrodeposition
    Su YW#; Xu L#; Sun YJ#; Guo WY; Yang XZ; Zou YH; Ding M; Zhang QH; Qiao CP; Dou SX; Cheng T*; Sun JY*;
    Small 2023, 20, 2308209.
    https://doi.org/10.1002/smll.202308209
  3. Understanding steric hindrance effect of solvent molecule in localized high-concentration electrolyte for lithium metal batteries
    Li XP#; Pan YX#; Liu Y#; Jie YL; Chen SQ; Wang SY; He ZX; Ren XD; Cheng T*; Cao RG*; Jiao SH*;
    Carbon Neutrality 2023, 2, 34.
    http://dx.doi.org/10.1007/s43979-023-00074-4
  4. Unraveling the Solvent Effect on Solid-Electrolyte Interphase Formation for Sodium Metal Batteries
    Wang SY; Weng ST; Li XP; Liu Y; Huang XL; Jie YL; Pan YX; Zhou HM; Jiao SH; Li Q; Wang XF*; Cheng T*; Cao RG*; Xu DS*;
    Angew. Chem. Int. Ed. 2023, 62, e202313447.
    https://doi.org/10.1002/anie.202313447
  5. Atomically unraveling the structural evolution of surfaces and interfaces in metal halide perovskite quantum dots
    Ma MM#; Zhang XL#; Xu L#; Chen X; Wang L; Cheng T; Wei F; Yuan JY*; Shen BY*;
    Adv. Mater. 2023, 35, 2300653.
    https://doi.org/10.1002/adma.202300653
  6. Efficient CO Electroreduction to Methanol by CuRh Alloys with Isolated Rh Sites
    Zhang JB; Yu PP; Peng C; Lv XM; Liu ZZ; Cheng T*; Zheng GF*;
    ACS Catal. 2023, 13, 7170–7177.
    https://doi.org/10.1021/acscatal.3c00972
  7. Impact of Lithium Nitrate Additives on the Solid Electrolyte Interphase in Lithium Metal Batteries
    Wang MW; Sun QT; Liu Y*; Yan ZA; Xu QY; Wu YC; Cheng T*;
    Chinese J. Struc. Chem. 2023, 43, 100203.
    https://doi.org/10.1016/j.cjsc.2023.100203
  8. Fine-Tuned Molecular Design toward a Stable Solid Electrolyte Interphase on a Lithium Metal Anode from in silico Simulation
    Ma BY; Liu Y*; Sun QT; Yu PP; Xu L; Yang H; Xie M; Cheng T*;
    Mater. Today Chem. 2023, 33, 101735.
    https://doi.org/10.1016/j.mtchem.2023.101735
  9. Elucidating Solid Electrolyte Interphase Formation in Sodium-Based Batteries: Key Reductive Reactions and Inorganic Composition
    Liu Y; Sun QT; Yue BT; Zhang YY; Cheng T*;
    J. Mater. Chem. A 2023, 11, 14640-14645.
    https://doi.org/10.1039/D3TA01878D
  10. Regulating the Inner Helmholtz Plane with a High Donor Additive for Efficient Anode Reversibility in Aqueous Zn-Ion Batteries
    Luo JR; Xu L; Zhou YJ; Yan TR; Shao YY; Yang DZ; Zhang L; Xia Z; Wang TH; Zhang L; Cheng T*; Shao YL*;
    Angew. Chem., Int. Ed. 2023, 62, e202302302.
    https://doi.org/10.1002/anie.202302302
  11. Precisely Optimizing Polysulfides Adsorption and Conversion by Local Coordination Engineering for High-Performance Li-S Batteries
    Yuan C; Song XC; Zeng P; Liu GL; Zhou SH; Zhao G; Li HT; Yan TR; Mao J; Yang H; Cheng T; Wu JP*; Zhang L*;
    Nano Energy 2023, 110, 108353.
    https://doi.org/10.1016/j.nanoen.2023.108353
  12. Programmable Synthesis of High-Entropy Nanoalloys for Efficient Ethanol Oxidation Reaction
    Li MF#; Huang CM#; Yang H#; Wang Y; Song XC; Cheng T; Jiang JT; Lu YF; Liu MC; Yuan Q; Ye ZZ; Hu Z*; Huang HW*;
    ACS Nano 2023, 17, 13659–13671.
    https://doi.org/10.1021/acsnano.3c02762
  13. Stable and oxidative charged Ru enhance the acidic oxygen evolution reaction activity in two-dimensional ruthenium-iridium oxide
    Zhu WX#; Song XC#; Liao F; Huang H; Feng K; Shao Q; Zhou YJ; Ma MJ; Wu J; Yang H; Yang HW; Wang M; Shi J; Zhong J; Cheng T*; Shao MW*; Liu Y*; Kang ZH*;
    Nat. Commun. 2023, 14, 5365.
    https://doi.org/10.1038/s41467-023-41036-9
  14. Far-from-equilibrium electrosynthesis ramifies high-entropy alloy for alkaline hydrogen evolution
    Wang YN#; Yang H#; Zhang Z; Meng XY; Cheng T; Qin GW; Li S*;
    J. Mater. Sci. Technol. 2023, 166, 234-240.
    https://doi.org/10.1016/j.jmst.2023.05.040
  15. The operation active sites of O2 reduction to H2O2 over ZnO
    Zhou YJ; Xu L; Wu J; Zhu WX; He TW; Yang H; Huang H; Cheng T*; Liu Y*; Kang ZH*;
    Energy Environ. Sci. 2023, 16, 3526-3533.
    https://doi.org/10.1039/D3EE01788E
  16. Metastable Hexagonal Phase SnO2 Nanoribbons with Active Edge Sites for Efficient Hydrogen Peroxide Electrosynthesis in Neutral Media
    Zhang Y; Wang MW; Zhu WX; Fang MM; Ma MJ; Liao F*; Yang H*; Cheng T; Pao CW; Chang YC; Hu ZW; Shao Q*; Shao MW*; Kang ZH*;
    Angew. Chem., Int. Ed. 2023, 135, e202218924.
    https://doi.org/10.1002/ange.202218924
  17. Origin of dendrite-free lithium deposition in concentrated electrolytes
    Chen YW#; Li MH#; Liu Y#; Jie YL; Li WX; Huang FY; Li XP; He ZX; Ren XD; Chen YH; Meng XH; Cheng T*; Gu M*; Jiao SH*; Cao RG*;
    Nat. Commun. 2023, 14, 2655.
    https://doi.org/10.1038/s41467-023-38387-8
  18. Preferential Decomposition of the Major Anion in a Dual-Salt Electrolyte Facilitates the Formation of Organic-Inorganic Composite Solid Electrolyte Interphase
    Qi F; Yu PP; Zhou QW; Liu Y*; Sun QT; Ma BY; Ren XG*; Cheng T*;
    J. Chem. Phys. 2023, 158, 104704.
    https://doi.org/10.1063/5.0130686
  19. Temperature-dependent interphase formation and Li+ transport in lithium metal batteries
    Weng ST; Zhang X; Yang GJ; Zhang SM; Ma BY; Liu QY; Liu Y; Peng CX; Chen HX; Yu HL; Fan XL; Cheng T; Chen LQ; Li YJ*; Wang ZX*; Wang XF*;
    Nat. Commun. 2023, 14, 4474.
    https://www.nature.com/articles/s41467-023-40221-0
  20. Lattice and Surface Engineering of Ruthenium Nanostructures for Enhanced Hydrogen Oxidation Catalysis
    Dong YT#; Sun QT#; Zhan CH; Zhang JT; Yang H; Cheng T; Xu Y*; Hu ZW; Pao CW; Geng HB; Huang XQ*;
    Adv. Funct. Mater. 2023, 33, 2210328.
    https://doi.org/10.1002/adfm.202210328
  21. Nanoconfined molecular catalysts in integrated gas diffusion electrodes for high-current-density CO2 electroreduction
    Lv XZ; Liu Q; Yang H; Wang JH; Wu XJ; Li XT; Qi ZF; Yan JH; Wu AJ*; Cheng T*; Wu HB*;
    Adv. Funct. Mater. 2023, 33, 2301334.
    https://doi.org/10.1002/adfm.202301334
  22. Pre-activation of CO2 at Cobalt Phthalocyanine-Mg(OH)2 Interface for Enhanced Turnover Rate
    FL Lyu#; BY Ma#; XL Xie; DQ Song; YB Lian; H Yang; W Hua; Sun H; J Zhong; Z Deng; Cheng T*; Y Peng*;
    Adv. Funct. Mater. 2023, 33, 2214609.
    https://doi.org/10.1002/adfm.202214609
  23. The lattice strain dominated catalytic activity in single-metal nanosheets
    Wang M#; Sun QT#; Fan ZL#; Zhu WX; Liao F; Wu J; Zhou YJ; Yang H; Huang H; Ma MJ; Cheng T*; Shao Q*; Shao MW*; kang ZH*;
    J. Mater. Chem. A 2023, 11, 4037-4044.
    https://doi.org/10.1039/D2TA08454F
  24. Molecular-Crowding Effect Mimicking Cold-Resistant Plants to Stabilize the Zinc Anode with Wider Service Temperature Range
    Ren HZ; Li S; Wang B*; Zhang YY; Wang T; Lv Q; Zhang XY; Wang L; Han X; Jin F; Bao CY; Yan PF; Zhang N; Wang DL*; Cheng T*; Liu HK; Dou SX;
    Adv. Mater. 2023, 35, 2208237.
    https://doi.org/10.1002/adma.202208237
  25. Coherent Hexagonal Platinum Skin on Nickel Nanocrystals for Enhanced Hydrogen Evolution Activity
    Liu K#; Yang H#; Jiang YL#; Liu ZJ; Zhang SM; Zhang ZX; Qiao Z; Lu YM; Cheng T*; Terasaki O; Zhang Q*; Gao CB*;
    Nat. Commun. 2023, 14, 2424.
    https://doi.org/10.1038/s41467-023-38018-2
  26. Atomistic Mechanisms for catalytic transformations of NO to NH3, N2O, and N2 by Pd
    Yu PP; Wu Y; Yang H; Xie M; Goddard WA*; Cheng T*;
    Chin. J. Chem. Phys 2023, 36, 94-102.
    https://doi.org/10.1063/1674-0068/cjcp2109153

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2022

  1. Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery
    Sun QT; Xiang Y; Liu Y; Xu L; Leng TL; Ye YF; Fortunelli A*; Goddard WA*; Cheng T*;
    J. Phys. Chem. Lett. 2022, 13, 8047–8054.
    https://doi.org/10.1021/acs.jpclett.2c02222
  2. DFT-ReaxFF Hybrid Molecular Dynamics Investigation of the Decomposition Effects of Localized High-Concentration Electrolyte in Lithium Metal Batteries: LiFSI/DME/TFEO
    Lu YM; Sun QT; Liu Y*; Yu PP; Zhang YY; Lu JC; Huang HC; Yang H*; Cheng T*;
    Phys. Chem. Chem. Phys. 2022, 24, 18684-18690.
    https://doi.org/10.1039/D2CP02130G
  3. Enhanced electroreduction of CO2 to C2+ products on heterostructured Cu/oxide electrodes
    Li XT#; Liu Q#; Wang JH#; Meng DC; Shu YJ; Lv XZ; Zhao B; Yang H; Cheng T; Gao QS; Li LS; Wu HB*;
    Chem 2022, 8, 2148-2162.
    https://doi.org/10.1016/j.chempr.2022.04.004
  4. Unveiling the Local Structure and Electronic Properties of PdBi Surface Alloy for Selective Hydrogenation of Propyne
    Wang XC#; Chu MY#; Wang MW#; Zhong QX; Chen JT; Wang ZQ; Cao MH; Yang H; Cheng T; Chen JX*; Sham TK*; Zhang Q*;
    ACS Nano 2022, 16, 16869-16879.
    https://doi.org/10.1021/acsnano.2c06834
  5. Origin of the exceptional selectivity of NaA zeolite for the radioactive isotope of 90Sr2+
    Hao WF#; Yan NN#; Xie M#; Yan XJ; Guo XL; Bai P; Guo P; Cheng T*; Yan WF*;
    Inorg. Chem. Front. 2022, 9, 6258-6270.
    https://doi.org/10.1039/D2QI01958B
  6. Promoting Mechanistic Understanding of Lithium Deposition and Solid-Electrolyte Interphase (SEI) Formation Using Advanced Characterization and Simulation Methods: Recent Progress, Limitations, and Future Perspectives
    Xu YL#; Dong K#; Jie YL#; Adelhelm P; Chen YW; Xu L; Yu PP; Kim JH; Kochovski Z; Yu ZL; Li WX; Lebeau J; Yang SH; Cao RG; Jiao SH*; Cheng T*; Manke I*; Lu Y*;
    Adv. Energy Mater. 2022, 12, 2200398.
    https://doi.org/10.1002/aenm.202200398
  7. Multiscale simulation of a solid electrolyte interphase
    Yu PP; Xu L; Ma BY; Sun QT; Yang H; Liu Y*; Cheng T*;
    Energy Storage Science and Technology 2022, 11, 921-928.
    https://esst.cip.com.cn/CN/10.19799/j.cnki.2095-4239.2022.0046
    多尺度模拟研究固体电解质界面
  8. Stimulating the Pre-Catalyst Redox Reaction and the Proton–Electron Transfer Process of Cobalt Phthalocyanine for CO2 Electroreduction
    Li HY; Wei J; Zhu XY; Gan L; Cheng T; Li J*;
    J. Phys. Chem. C 2022, 126, 9665–9672.
    https://doi.org/10.1021/acs.jpcc.2c01125
  9. Boosting electrocatalytic CO2–to–ethanol production via asymmetric C–C coupling
    Wang PT#; Yang H#; Tang C; Wu Y; Zheng Y; Cheng T; Davey K; Huang XQ*; Qiao SZ*;
    Nat. Commun. 2022, 13, 3754.
    https://doi.org/10.1038/s41467-022-31427-9
  10. Determining the hydronium pKα at platinum surfaces and the effect on pH-dependent hydrogen evolution reaction kinetics
    Zhong GY#; Cheng T#; Shah AH; Wan CZ; Huang ZH; Wang SB; Leng TL; Huang Y*; Goddard WA*; Duan Xiangfeng*;
    Proc. Natl. Acad. Sci. U.S.A. 2022, 119, e2208187119.
    https://doi.org/10.1073/pnas.2208187119
    (Zhong GY and Cheng T contributed equally)
  11. Formation of Linear Oligomers in Solid Electrolyte Interphase via Two-Electron Reduction of Ethylene Carbonate
    Liu Y; Wu Y; Sun QT; Ma BY; Yu PP; Xu L; Xie M; Yang H; Cheng T*;
    Adv. Theory Simul. 2022, 5, 2100612.
    https://doi.org/10.1002/adts.202100612
  12. Single-site Pt-doped RuO2 hollow nanospheres with interstitial C for high-performance acidic overall water splitting
    Wang J#; Yang H#; Li F#; Li LG; Wu JB; Liu SH; Cheng T; Xu Y*; Shao Q; Huang XQ*;
    Sci. Adv. 2022, 8, eabl9271.
    https://doi.org/10.1126/sciadv.abl9271
  13. TiH2 Nanodots Exfoliated via Facile Sonication as Bifunctional Electrocatalysts for Li–S Batteries
    Yan TR; Wu Y; Gong F; Cheng C; Yang H; Mao J; Dai KH; Cheng L*; Cheng T*; Zhang L*;
    ACS Appl. Mater. Interfaces 2022, 14, 6937–6944.
    https://doi.org/10.1021/acsami.1c23815
  14. Harmonizing Graphene Laminate Spacing and Zinc-Ion Solvated Structure toward Efficient Compact Capacitive Charge Storage
    Luo JR#; Xu L#; Liu HM; Wang YS; Wang Q; Shao YY; Wang ML; Yang DZ; Li S; Zhang L; Xia Z; Cheng T*; Shao YL*;
    Adv. Funct. Mater 2022, 32, 2112151.
    https://doi.org/10.1002/adfm.202112151
  15. Multiscale Simulation of Solid Electrolyte Interface Formation in Fluorinated Diluted Electrolytes with Lithium Anodes
    Yu PP#; Sun QT#; Liu Y; Ma BY; Yang H; Xie M; Cheng T*;
    ACS Appl. Mater. Interfaces 2022, 14, 7972–7979.
    https://doi.org/10.1021/acsami.1c22610
  16. From n-alkane to polyacetylene on Cu (110): Linkage modulation in Chain Growth
    Hao ZM; Zhang JJ; Xie M; Li XC; Wang LN; Liu Y; Niu KF; Wang JB; Song LY; Cheng T; Zhang HM; Chi LF*;
    Sci. China Chem. 2022, 65, 733–739.
    https://doi.org/10.1007/s11426-021-1213-2
  17. The exclusive surface and electronic effects of Ni on promoting the activity of Pt towards alkaline hydrogen oxidation
    Wang KC#; Yang H#; Zhang JT; Ren GM; Cheng T; Xu Y*; Huang XQ*;
    Nano Res. 2022, 15, 5865-5872.
    https://doi.org/10.1007/s12274-022-4228-3
  18. Ligand-Mediated Self-Terminating Growth of Single-Atom Pt on Au Nanocrystals for Improved Formic Acid Oxidation Activity
    Liu MX#; Liu ZJ#; Xie M; Zhang ZX; Zhang SM; Cheng T*; Gao CB*;
    Adv. Energy Mater. 2022, 12, 2103195.
    https://doi.org/10.1002/aenm.202103195
  19. Rh/RhOx nanosheets as pH-universal bifunctional catalysts for hydrazine oxidation and hydrogen evolution reactions
    Yang JJ#; Xu L#; Zhua WX; Xie M; Liao F*; Cheng T*; Kang ZH; Shao MW*;
    J. Mater. Chem. A 2022, 10, 1891-1898.
    https://doi.org/10.1039/D1TA09391F
  20. Reduction Mechanism of Solid Electrolyte Interphase Formation on Lithium Metal Anode: Fluorine-rich Electrolyte
    Wu Y; Sun QT; Liu Y; Yu PP; Ma BY; Yang H; Xie M; Cheng T*;
    J. Electrochem. Soc. 2022, 169, 010503.
    https://doi.org/10.1149/1945-7111/ac44bc
  21. In situ formation of circular and branched oligomers in a localized high concentration electrolyte at the lithium-metal solid electrolyte interphase: a hybrid ab initio and reactive molecular dynamics study
    Liu Y; Sun QT; Yu PP; Ma BY; Yang H; Zhang JY; Xie M; Cheng T*;
    J. Mater. Chem. A 2022, 10, 632-639.
    https://doi.org/10.1039/D1TA08182A
  22. Promoting nickel oxidation state transitions in single-layer NiFeB hydroxide nanosheets for efficient oxygen evolution
    Bai YK#; Wu Y#; Zhou XC; Ye YF; Nie KQ; Wang JO; Xie M; Zhang ZX; Liu ZJ; Cheng T*; Gao CB*;
    Nat. Commun. 2022, 13, 6094.
    https://doi.org/10.1038/s41467-022-33846-0
  23. Molecular Understanding of Interphase Formation via Operando Polymerization on Lithium Metal Anode
    Jie YL#; Xu YL#; Chen YW#; Xie M#; Liu Y; Huang FY; Kochovski Z; Lei ZW; Zheng L; Song PD; Hu CS; Qi ZM; Li XP; Wang SY; Shen YB; Chen LW; You YZ; Ren XD; Goddard WA; Cao RG; Lu Y*; Cheng T*; Xu K*; Jiao SH*;
    Cell Reports Physical Science 2022, 3, 101057.
    https://doi.org/10.1016/j.xcrp.2022.101057
  24. Au-activated N motifs in Non-coherent Cupric Porphyrin Metal Organic Frameworks for Promoting and Stabilizing Ethylene Production
    Xie XL#; Zhang X#; Xie M#; Xiong LK; Sun H; Lu YT; Mu QQ; Rummeli MH; Xu JB; Li S; Zhong J; Deng Z; Ma BY; Cheng T*; Goddard WA*; Peng Y*;
    Nat. Commun. 2022, 13, 63.
    https://doi.org/10.1038/s41467-021-27768-6
  25. Self-supported hierarchical crystalline carbon nitride arrays with triazine-heptazine heterojunctions for highly efficient photoredox catalysis
    Sun ZZ; Dong HZ; Yuan Q; Tan YY; Wang W; Jiang YB; Wan JY; Wen JW; Yang JJ*; He JQ; Cheng T; Huang LM*;
    Chem. Eng. Sci. 2022, 435, 134865.
    https://doi.org/10.1016/j.cej.2022.134865
  26. In-silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2
    Xu L; Xie M; Yang H; Yu PP; Ma BY; Cheng T*; Goddard WA*;
    Top. Catal. 2022, 65, 234–241.
    https://doi.org/10.1007/s11244-021-01546-6
  27. Assembling covalent organic framework membranes with superior ion exchange capacity
    Wang XY#; Shi BB#; Yang H; Guan JY; Xu L; Fan CY; You XD; Wang YN; Zhang Z; Wu H; Cheng T; Zhang RN*; Jiang ZY*;
    Nat. Commun. 2022, 13, 1020.
    https://doi.org/10.1038/s41467-022-28643-8
  28. Boosting hydrogen production with ultralow working voltage by selenium vacancy-enhanced ultrafine platinum-nickel nanowires
    Jin Y#; Zhang Z#; Yang H*; Wang PT; Shen CQ; Cheng T; Huang XQ*; Shao Q*;
    SmartMat 2022, 3, 130-141.
    https://doi.org/10.1002/smm2.1083
  29. Exceptionally active and stable RuO2 with interstitial carbon for water oxidation in acid
    Wang J#; Cheng C#; Yuan Q#; Yang H; Meng FP; Zhang QH; Gu L; Cao JL; Li LG; Haw SC; Shao Q*; Zhang L; Cheng T; Jiao F; Huang XQ*;
    Chem 2022, 8, 1673-1687.
    https://doi.org/10.1016/j.chempr.2022.02.003

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2021

  1. Hofmann-Type Metal–Organic Framework Nanosheets for Oxygen Evolution
    Wang TT#; Wu Y#; Han Y; Xu PW; Pang YJ; Feng XZ; Yang H*; Ji WJ*; Cheng T;
    ACS Appl. Nano Mater. 2021, 4, 14161–14168.
    https://doi.org/10.1021/acsanm.1c03619
  2. Facet-selective deposition of ultrathin Al2O3 on copper nanocrystals for highly stable CO2 electroreduction to ethylene
    Li H#; Yu PP#; Lei RB#; Yang FP; Wen P; Ma X; Zeng GS; Guo JH; Toma FM; Qiu YJ; Geyer SM; Wang XW; Cheng T*; Drisdell W*;
    Angew. Chem. Int. Ed. 2021, 60, 24838-24843.
    https://doi.org/10.1002/anie.202109600
  3. Anomalous Size Effect of Pt Ultrathin Nanowires on Oxygen Reduction Reaction
    Yao ZY#; Yuan YL#; Cheng T#; Gao L#; Sun TL; Lu YF; Zhou YG; Galindo PL; Yang ZL; Xu L; Yang H; Huang HW*;
    Nano Lett. 2021, 21, 9354–9360.
    https://doi.org/10.1021/acs.nanolett.1c03805
  4. Multi-Scale Simulation Revealing the Decomposition Mechanism of Electrolyte on Lithium Metal Electrode
    Zhang YY; Liu Y; Lu YM; Yu PP; Du WX; Ma BY; Xie M; Yang H; Cheng T*;
    J. Electrochem. 2021, 28, 2105181.
    http://electrochem.xmu.edu.cn/CN/10.13208/j.electrochem.210518
  5. Reaction mechanism on Ni-C2-NS single-atom catalysis for the efficient CO2 reduction reaction
    Yuan Q; Li YY*; Yu PP; Ma BY; Xu L; Sun QT; Yang H*; Xie M*; Cheng T*;
    J. Exp. Nanosci. 2021, 16, 256-265.
    https://doi.org/10.1080/17458080.2021.1959032
  6. Predicted operando Polymerization at Lithium Anode via Boron Insertion
    Liu Y; Yu PP; Sun QT; Wu Y; Xie M; Yang H; Cheng T*; Goddard WA;
    ACS Energy Lett. 2021, 6, 2320-2327.
    https://doi.org/10.1021/acsenergylett.1c00907
  7. Core-shell nanoparticles with tensile strain enable highly efficient electrochemical ethanol oxidation
    Liu MX#; Xie M#; Jiang YL; Liu ZJ; Lu YM; Zhang SM; Zhang ZX; Wang XX; Liu K; Zhang Q; Cheng T*; Gao CB*;
    J. Mater. Chem. A 2021, 9, 15373-15380.
    https://doi.org/10.1039/D1TA03365D
  8. Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics
    Hossain MD; Zhang Q; Cheng T; Goddard WA*; Luo ZT*;
    Carbon 2021, 183, 940-947.
    https://doi.org/10.1016/j.carbon.2021.07.080
  9. Bimetallic PdAu Nanoframes for Electrochemical H2O2 Production in Acids
    Zhao X#; Yang H#; Xu J; Cheng T; Li YG*;
    ACS Mater. Lett. 2021, 3, 996-1002.
    https://doi.org/10.1021/acsmaterialslett.1c00263
  10. The inorganic cation-tailored “trapdoor” effect of silicoaluminophosphate zeolite for highly selective CO2 separation
    Wang XH#; Yan NN#; Xie M#; Liu PX; Bai P; Su HP; Wang BY; Wang YZ; Li LB; Cheng T; Guo P*; Yan WF*; Yu JH*;
    Chem. Sci. 2021, 12, 8803-8810.
    https://doi.org/10.1039/D1SC00619C
  11. Ultrathin Pt-Cu-Ni Ternary Alloy Nanowires with Multimetallic Interplay for Boosted Methanol Oxidation Activity
    Zhang ZX#; Xie M#; Liu ZJ; Lu YM; Zhang SM; Liu MX; Liu Kai; Cheng T*; Gao CB*;
    ACS Appl. Energy Mater. 2021, 4, 6824-6832.
    https://pubs.acs.org/doi/full/10.1021/acsaem.1c00952
  12. Insights into the pH-dependent Behavior of N-Doped Carbons for the Oxygen Reduction Reaction by First-Principles Calculations
    Chen MP; Ping Y*; Li Y*; Cheng T*;
    J. Phys. Chem. C 2021, 125, 26429–26436.
    https://doi.org/10.1021/acs.jpcc.1c07362
  13. Approaching 100% Selectivity at Low Potential on Ag for Electrochemical CO2 Reduction to CO Using a Surface Additive
    Buckley A#; Cheng T#; Oh MH; Su GM; Garrison J; Utan SW; Zhu CH; Toste FD*; Goddard III WA*; Toma FM*;
    ACS Catal. 2021, 11, 9034-9042.
    https://doi.org/10.1021/acscatal.1c00830
  14. Sulfur-doped Graphene Anchoring of Ultrafine Au25 Nanoclusters for Electrocatalysis
    Li MF#; Zhang B#; Cheng T; Yu SM; Louisia S; Chen CB; Chen SP; Cestellos-Blanco S; Goddard WA; Yang PD*;
    Nano Res. 2021, 14, 3509–3513.
    https://doi.org/10.1007/s12274-021-3561-2
  15. Pathway of in situ Polymerization of 1,3-dioxolane in LiPF6 Electrolyte on Li Metal Anode
    Xie M; Wu Y; Liu Y; Yu PP; Jia R; Ye YF; Goddard WA*; Cheng T*;
    Mater. Today Energy 2021, 21, 100730.
    https://doi.org/10.1016/j.mtener.2021.100730
  16. Predictions of Chemical Shifts for Reactive Intermediates in CO2 Reduction under operando Conditions
    Yang H#; Negreiros FR#; Sun QT; Xie M; Sementa L; Stener M; Ye YF; Fortunelli A*; Goddard III WA*; Cheng T*;
    ACS Appl. Mater. Interfaces 2021, 13, 31554-31560.
    https://pubs.acs.org/doi/10.1021/acsami.1c02909
  17. Effects of High and Low Salt Concentrations in Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method
    Liu Y; Sun QT; Yu PP; Wu Y; Xu L; Yang H; Xie M; Cheng T*; Goddard III WA;
    J. Phys. Chem. Lett. 2021, 12, 2922–2929.
    https://doi.org/10.1021/acs.jpclett.1c00279
  18. The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface
    Liu Y; Yu PP; Wu Y; Yang H; Xie M; Huai LY; Goddard WA*; Cheng T*;
    J. Phys. Chem. Lett. 2021, 12, 1300-1306.
    https://doi.org/10.1021/acs.jpclett.0c03720
  19. Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation
    Gu GH; Lim J; Wan CZ; Cheng T; Pu HT; Kim S; Noh J; Choi C; Kim J; Goddard WA*; Duan XF*; Jung YS*;
    J. Am. Chem. Soc. 2021, 143, 5355–5363.
    https://doi.org/10.1021/jacs.0c11261
  20. Selective CO2 Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper Surface
    Wang JC; Cheng T; Fenwick AQ; Baroud TN; Rosas-Hernández A; Ko JH; Gan Q; Goddard WA*; Grubbs RH*;
    J. Am. Chem. Soc. 2021, 143, 2857–2865.
    https://doi.org/10.1021/jacs.0c12478
  21. Trifluorinated Keto–Enol Tautomeric Switch in Probing Domain Rotation of a G Protein-Coupled Receptor
    Wang XD; Zhao WJ; Al-Abdul-Wahid S; Lu YM; Cheng T; Madsen JJ; Ye LB*;
    Bioconjugate Chem. 2021, 32, 99-105.
    https://doi.org/10.1021/acs.bioconjchem.0c00670
  22. Synergized Cu/Pb Core/Shell Electrocatalyst for High-Efficiency CO2 Reduction to C2+ Liquids
    Wang PT#; Yang H#; Xu Y#; Huang XQ*; Wang J; Zhong M; Cheng T; Shao Q*;
    ACS Nano 2021, 15, 1039–1047.
    https://doi.org/10.1021/acsnano.0c07869
  23. Efficient Direct H2O2 Synthesis Enabled by PdPb Nanorings via Inhibiting the O−O Bond Cleavage in O2 and H2O2
    Cao KL#; Yang H#; Bai SX; Xu Y*; Yang CY; Wu Y; Xie M; Cheng T; Shao Q; Huang XQ*;
    ACS Catal. 2021, 11, 1106–1118.
    https://doi.org/10.1021/acscatal.0c04348
  24. Alloying Nickel with Molybdenum Significantly Accelerates Alkaline Hydrogen Electrocatalysis
    Wang M; Yang H; Shi JN; Chen YF; Zhou Y; Wang LG; Di SJ; Zhao X; Zhong J; Cheng T; Zhou W; Li YG*;
    Angew. Chem. Int. Ed. 2021, 60, 5771-5777.
    https://doi.org/10.1002/anie.202013047
  25. Fastening Brˉ ions at Copper-Molecule Interface Enables Highly Efficient Electroreduction of CO2 to Ethanol
    Wang JH#; Yang H#; Liu QQ; Liu Q; Li XT; Lv XZ; Cheng T*; Wu HB*;
    ACS Energy Lett. 2021, 6, 437–444.
    https://doi.org/10.1021/acsenergylett.0c02364
  26. Bioinspired Activation of N2 on Asymmetrical Coordinated Fe grafted 1T MoS2 at Room Temperature
    Guo JJ; Wang MY; Xu L; Li XM; Iqbal A; Sterbinsky GE; Yang H; Xie M; Zai JT*; Feng ZX*; Cheng T*; Qian XF;
    Chin. J. Chem. 2021, 39, 1898-1904.
    https://doi.org/10.1002/cjoc.202000675
  27. London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene Monolayers
    Yang H; Cheng T*; Goddard WA*;
    J. Phys. Chem. Lett 2021, 12, 73–79.
    https://doi.org/10.1021/acs.jpclett.0c03126
  28. Theoretical Research on the Electroreduction of Carbon Dioxide
    Yuan Q; Yang H; Xie M; Cheng T*;
    Acta Phys. -Chim. Sin. 2021, 37, 2010040.
    https://doi.org/10.3866/PKU.WHXB202010040
  29. Controllable CO adsorption determines ethylene and methane productions from CO2 electroreduction
    Bai HP; Cheng T; Li SY; Zhou ZY; Yang H; Li J; Xie M; Ye JY; Ji YJ; Li YY; Zhou ZY; Sun SG; Zhang Bo*; Peng HS*;
    Sci. Bull 2021, 66, 62-68.
    https://doi.org/10.1016/j.scib.2020.06.023

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2020

  1. Compressed Intermetallic PdCu for Enhanced Electrocatalysis
    Flores Espinosa MM; Cheng T; Xu MJ; Abatemarco L; Choi C; Pan XQ; Goddard WA; Zhao ZP*; Huang Y*;
    ACS Energy Lett. 2020, 5, 3672–3680.
    https://doi.org/10.1021/acsenergylett.0c01959
  2. Te-Doped Pd Nanocrystal for Electrochemical Urea Production by Efficiently Coupling Carbon Dioxide Reduction with Nitrite Reduction
    Feng YG#; Yang H#; Zhang Y; Huang XQ*; Li LG; Cheng T; Shao Q*;
    Nano Lett. 2020, 20, 8282–8289.
    https://doi.org/10.1021/acs.nanolett.0c03400
  3. Bismuth Oxyhydroxide-Pt Inverse Interface for Enhanced Methanol Electrooxidation Performance
    Wang XC#; Xie M#; Lyu FL*; Yiu YM; Wang ZQ; Chen JT; Chang LY; Xia YJ; Zhong QX; Chu MY; Yang H; Cheng T*; Sham TK*; Zhang Q*;
    Nano Lett. 2020, 20, 7751–7759.
    https://doi.org/10.1021/acs.nanolett.0c03340
  4. N-modulated Cu+ for efficient electrochemical carbon monoxide reduction to acetate
    Ni FL; Yang H; Wen YZ; Bai HP; Zhang LS; Cui CY; Li SY; He SS; Cheng T*; Zhang B*; Peng HS*;
    Sci. China Mater. 2020, 63, 2606–2612.
    https://doi.org/10.1007/s40843-020-1440-6
  5. Highly Selective Electrocatalytic Reduction of CO2 into Methane on Cu–Bi Nanoalloys
    Wang ZJ*; Yuan Q; Shan JJ; Jiang ZH; Xu P; Hu YF; Zhou JG; Wu LN; Niu ZZ; Sun JM*; Cheng T*; Goddard WA*;
    J. Phys. Chem. Lett. 2020, 11, 7261–7266.
    https://doi.org/10.1021/acs.jpclett.0c01261
  6. Highly Active and Stable Stepped Cu Surface for Enhanced Electrochemical CO2 Reduction to C2H4
    Choi C; Kwon S; Cheng T; Xu MJ; Tieu P; Lee C; Cai J; Lee HM; Pan XQ; Duan XF; Goddard WA*; Huang Y*;
    Nat. Catal. 2020, 3, 804–812.
    https://doi.org/10.1038/s41929-020-00504-x
  7. Surface engineering of RhOOH nanosheets promotes hydrogen evolution in alkaline
    Bai SX#; Xie M#; Cheng T*; Cao KL; Xu Y*; Huang XQ*;
    Nano Energy 2020, 78, 105224.
    https://doi.org/10.1016/j.nanoen.2020.105224
  8. Synergy between a Silver–Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation
    Ye YF#; Qian J#; Yang H#; Su HY; Lee KJ; Etxebarria A; Cheng T; Xiao H; Yano J*; Goddard WA*; Crumlin EJ*;
    ACS Appl. Mater. Interfaces 2020, 12, 25374–25382.
    https://doi.org/10.1021/acsami.0c02057
  9. Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 times better than Pt
    Chen YL; Cheng T; Goddard WA*;
    J. Am. Chem. Soc. 2020, 142, 8625-8632.
    https://doi.org/10.1021/jacs.9b13218
  10. A yolk–shell structured metal–organic framework with encapsulated iron-porphyrin and its derived bimetallic nitrogen-doped porous carbon for an efficient oxygen reduction reaction
    Zhang CC#; Yang H#; Zhong D#; Xu Y; Wang YZ; Yuan Q; Liang ZZ; Wang B; Zhang Wei; Zheng HQ*; Cheng T*; Cao R*;
    J. Mater. Chem. A, 2020, 8, 9536-9544.
    https://doi.org/10.1039/D0TA00962H
  11. tert-Butyl substituted hetero-donor TADF compounds for efficient solution-processed non-doped blue OLEDs
    Xie FM#; An ZD#; Xie M; Li YQ*; Zhang GH; Zou SJ; Chen Li; Chen JD; Cheng T*; Tang JX*;
    J. Mater. Chem. C, 2020, 8, 5769-5776.
    https://doi.org/10.1039/D0TC00718H
  12. Customizable Ligand Exchange for Tailored Surface Property of Noble Metal Nanocrystals
    Fan QK#; Yang H#; Ge J; Zhang SM; Liu ZJ; Lei B; Cheng T; Li YY; Yin YD; Gao CB*;
    Research 2020, 2020, 2131806.
    https://doi.org/10.34133/2020/2131806
  13. High-Performance Nondoped Blue Delayed Fluorescence Organic Light-Emitting Diodes Featuring Low Driving Voltage and High Brightness
    Zou SJ#; Xie FM#; Xie M#; Li YQ*; Cheng T; Zhang XH; Lee CS*; Tang JX*;
    Adv. Sci. 2020, 7, 1902508.
    https://doi.org/10.1002/advs.201902508
  14. Efficient Orange–Red Delayed Fluorescence Organic Light‐Emitting Diodes with External Quantum Efficiency over 26%
    Xie FM; Wu P; Zou SJ; Li YQ; Cheng T; Xie M; Tang JX*; Zhao X*;
    Adv. Electron. Mater. 2020, 6, 1900843.
    https://doi.org/10.1002/aelm.201900843

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2019

  1. Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions
    Yang H; Cheng T*; Goddard WA*; Ren XM*;
    J. Phys. Chem. Lett. 2019, 10, 6432-6437.
    https://doi.org/10.1021/acs.jpclett.9b02219
  2. Weakening Hydrogen Adsorption on Nickel via Interstitial Nitrogen Doping Promotes Bifunctional Hydrogen Electrocatalysis in Alkaline Solution
    Wang TT#; Wang M#; Yang H#; Xu MQ; Zuo GD; Feng K; Xie M; Deng J; Zhong J; Zhou W; Cheng T*; Li YG*;
    Energy Environ. Sci. 2019, 12, 3522-3529.
    https://doi.org/10.1039/C9EE01743G
  3. Rational Molecular Design of Dibenzo[a,c]phenazine-based Thermally Activated Delayed Fluorescence Emitters for Orange-Red OLEDs with EQE up to 22.0%
    Xie FM; Li HZ; Dai GL; Li YQ; Cheng T; Xie M; Tang JX*; Zhao X*;
    ACS Appl. Mater. Interfaces 2019, 11, 26144-26151.
    https://doi.org/10.1021/acsami.9b06401
  4. Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations
    Chen YL; Huang YF; Cheng T; Goddard WA*;
    J. Am. Chem. Soc. 2019, 141, 11651-11657.
    https://doi.org/10.1021/jacs.9b04956
  5. Formation of Carbon-Nitrogen Bonds in Carbon Monoxide Electrolysis
    Jouny M#; Lv JJ#; Cheng T#; Ko BH; Zhu JJ; Goddard WA*; Jiao F*;
    Nat. Chem. 2019, 11, 846-851.
    https://doi.org/10.1038/s41557-019-0312-z
    (Jouny M, Lv JJ, and Cheng T contributed equally)
  6. Benzo-Fused Periacenes or Double Helicenes? Different Cy-clodehydrogenation Pathways on Surface and in Solution
    Zhong QG#; Hu YB#; Niu KF; Zhang HM; Yang B; Daniel E; Jalmar T; Cheng T; Andre S; Akimitsu N*; Klaus M*; Chi LF*;
    J. Am. Chem. Soc. 2019, 141, 7399-7406.
    https://doi.org/10.1021/jacs.9b01267
  7. Single-atom tailoring of platinum nanocatalysts for high-performance multifunctional electrocatalysis
    Li MF#; Duanmu KN#; Wan CZ#; Cheng T#; Zhang L; Dai S; Chen WX; Zhao ZP; Li P; Fei HL; Zhu YM; Yu R; Luo J; Zang KT; Lin ZY; Ding MN; Huang J; Sun HT; Guo JH; Pan XQ; Goddard WA; Sautet P*; Huang Y*; Duan XF*;
    Nat. Catal. 2019, 2, 495–503.
    https://doi.org/10.1038/s41929-019-0279-6
    (Li MF, Duanmu KN, Wan CZ and Cheng T contributed equally)
    https://www.nature.com/articles/s41929-019-0302-y
  8. Electrocatalysis at Organic-Metal Interfaces: Identification of Structure-Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces
    Buckley AK; Lee M; Cheng T; Kazantsev RV; Larson DM; Goddard WA; Tostel FD*; Toma FM*;
    J. Am. Chem. Soc 2019, 141, 7355–7364.
    https://doi.org/10.1021/jacs.8b13655
  9. Dramatic Differences in Carbon Dioxide Adsorption and Initial Steps of Reduction Between Silver and Copper
    Ye YF#; Yang H#; Qian J#; Su HY; Lee KJ; Cheng T; Xiao H; Yano J*; Goddard WA*; Crumlin EJ*;
    Nat. Commun. 2019, 10, 1875.
    https://doi.org/10.1038/s41467-019-09846-y
  10. Reaction Intermediates During Operando Electrocatalysis Identified from Full Solvent Quantum Mechanics Molecular Dynamics
    Cheng T; Fortunelli A; Goddard WA*;
    Proc. Natl. Acad. Sci. U.S.A. 2019, 116, 7718-7722.
    https://doi.org/10.1073/pnas.1821709116
  11. Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State
    Nalluri SKM; Zhou JW; Cheng T; Liu ZC; Nguyen MT; Chen TY; Patel HA; Krzyaniak MD; Goddard WA; Wasielewski MR*; Stoddart JF*;
    J. Am. Chem. Soc. 2019, 141, 1290–1303.
    https://doi.org/10.1021/jacs.8b11201
  12. A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials
    Choi C; Cheng T; Expinosa MF; Fei HL; Duan XF; Goddard WA; Huang Y*;
    Adv. Mater. 2019, 31, 1805405.
    https://doi.org/10.1002/adma.201805405
  13. First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition
    Ilyin DV; Goddard WA*; Oppenheim JJ; Cheng T;
    Proc. Natl. Acad. Sci. U.S.A. 2019, 116, 18202-18208.
    https://doi.org/10.1073/pnas.1701383115
  14. First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces
    Cheng T; Jaramillo-Botero A; An Q; Ilyin DV; Naserifar S; Goddard WA*;
    Proc. Natl. Acad. Sci. U.S.A. 2019, 116, 18193-18201.
    https://doi.org/10.1073/pnas.1800035115

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2018

  1. Identification of the Selective Sites for Electrochemical Reduction of CO to C2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning
    Huang YF; Chen YL; Cheng T; Wang LW; Goddard WA*;
    ACS Energy Lett. 2018, 3, 2983–2988.
    https://doi.org/10.1021/acsenergylett.8b01933
  2. Molecular Russian Dolls
    Cai K; Lipke MC; Liu ZC; Nelson J; Cheng T; Shi Y; Cheng CY; Shen DK; Han JM; Vemuri S; Feng YN; Stern CL; Goddard WA; Wasielewski MR; Stoddart JF*;
    Nat. Commun. 2018, 9, 5275.
    https://doi.org/10.1038/s41467-018-07673-1
  3. Neighboring Component Effect in a Tri-stable [2]Rotaxane
    Wang YP; Cheng T; Sun JL; Liu ZC; Frasconi M; Goddard WA; Stoddart JF*;
    J. Am. Chem. Soc. 2018, 140, 13827–13834.
    https://doi.org/10.1021/jacs.8b08519
  4. In silico Optimization of Organic-inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution
    Wang L; Goddard WA*; Cheng T; Xiao H; Li YY*;
    J. Phys. Chem. C 2018, 122, 20918-20922.
    https://doi.org/10.1021/acs.jpcc.8b07380
  5. Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products
    Lum YW#; Cheng T#; Goddard WA*; Ager JW*;
    J. Am. Chem. Soc. 2018, 140, 9337-9340.
    https://doi.org/10.1021/jacs.8b03986
    (Lum YW and Cheng T contributed equally)
  6. Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH.
    Cheng T; Wang L; Merinov BV; Goddard WA*;
    J. Am. Chem. Soc. 2018, 140, 7787-7790.
    http://dx.doi.org/10.1021/jacs.8b04006
    (J. Am. Chem. Soc. Spotlights)
    https://pubs.acs.org/doi/pdfplus/10.1021/jacs.8b05954
  7. Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates
    Wang ZJ*; Wu LN; Sun K; Chen T; Jiang ZH; Cheng T*; Goddard WA*;
    J. Phys. Chem. Lett. 2018, 9, 3057-3061.
    http://dx.doi.org/10.1021/acs.jpclett.8b00959
  8. Ordered Three-fold Symmetric Graphene Oxide/Buckled Graphene/Graphene Heterostructures on MgO (111) by Carbon Molecular Beam Epitaxy
    Ladewig C#; Cheng T#; Randle MD; Bird J; Olanipekun O; Dowben PA; Kelber J*; Goddard WA*;
    J. Mater. Chem. C 2018, 6, 4225-4233.
    http://dx.doi.org/10.1039/C8TC00178B
    (Ladewig C and Cheng T contributed equally)
  9. Reaction mechanisms and sensitivity of silicon nitrocarbamate and related systems from quantum mechanics reaction dynamics
    Zhou TT; Cheng T; Zybin SV; Goddard WA*; Huang FL;
    J. Mater. Chem. A 2018, 6, 5082-5097.
    http://dx.doi.org/10.1039/C7TA10998A
    (2018 Journal of Materials Chemistry A HOT Papers)
  10. Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic–Inorganic Perovskites
    Wang L*; Xiao H; Cheng T; Li YY*; Goddard WA*;
    J. Am. Chem. Soc. 2018, 140, 1994–1997.
    http://dx.doi.org/10.1021/jacs.7b12028
    (J. Am. Chem. Soc. Cover Publication)
    https://pubs.acs.org/toc/jacsat/140/6
  11. Predicted Detonation Properties at the Chapman-Jouguet State for Proposed Energetic Materials (MTO and MTO3N) from Combined ReaxFF and Quantum Mechanics Reactive Dynamics
    Zhou TT; Zybin SV; Goddard WA*; Cheng T; Naserifar S; Jaramillo-Botero A; Huang FL;
    Phys. Chem. Chem. Phys. 2018, 20, 3953-3969.
    http://dx.doi.org/10.1039/C7CP07321F

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2017

  1. Bulk Properties of Amorphous Lithium Dendrites
    Aryanfar A*; Cheng T; Goddard WA;
    ECS Trans. 2017, 80, 365-370.
    http://dx.doi.org/10.1149/08010.0365ecst
  2. Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-iron Core-shell Nanoparticles
    Sun K#; Cheng T#; Wu LN; Hu YF; Zhou JG; Maclennan A; Jiang ZH; Gao YZ; Goddard WA*; Wang ZJ*;
    J. Am. Chem. Soc. 2017, 139, 15608–15611.
    http://dx.doi.org/10.1021/jacs.7b09251
    (Sun K and Cheng T contributed equally)
    (J. Am. Chem. Soc. Cover Publication)
    http://pubs.acs.org/subscribe/covers/jacsat/jacsat_v139i044-2.jpg?0.7583455086716329
  3. Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance
    Cheng T; Xiao H; Goddard WA*;
    J. Am. Chem. Soc. 2017, 139, 11642-11645.
    http://dx.doi.org/10.1021/jacs.7b03300
  4. Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles
    Cheng T; Huang YF; Xiao H; Goddard WA*;
    J. Phys. Chem. Lett. 2017, 8, 3317-3320.
    http://dx.doi.org/10.1021/acs.jpclett.7b01335
  5. Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface
    Cheng T; Merinov BV*; Morozov S; Goddard WA;
    ACS Energy Lett. 2017, 2, 1454-1459.
    http://dx.doi.org/10.1021/acsenergylett.7b00319
  6. Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate Effects
    Hajilar S; Shafei B*; Cheng T; Jaramillo-Botero A*;
    J. Phys. Chem. A 2017, 121, 4688-4697.
    http://dx.doi.org/10.1021/acs.jpca.7b02824
  7. Epitaxial Growth of Cobalt Oxide Phases on Ru(0001) for Spintronic Device Applications
    Olanipekun O; Ladewig C; Kelber JA*; Randle MD; Nathawat J; Kwan CP; Bird JP; Chakraborti P; Dowben PA; Cheng T; Goddard WA;
    Semicond. Sci. Technol. 2017, 32, 095011.
    https://doi.org/10.1088/1361-6641/aa7c58
  8. The Cu Metal Embedded in Oxidized Matrix Catalyst to Promote CO2 Activation and CO Dimerization for Efficient and Selective Electrochemical Reduction of CO2
    Xiao H; Goddard WA*; Cheng T; Liu YY;
    Proc. Natl. Acad. Sci. U.S.A. 2017, 114, 6685-6688.
    http://dx.doi.org/10.1073/pnas.1702405114
  9. Subsurface Oxide Plays a Critical Role in CO2 Activation by Copper (111) Surfaces to Form Chemisorbed CO2, the First Step in Reduction of CO2
    Favaro M#; Xiao H#; Cheng T; Goddard WA*; Yano J*; Crumlin EJ*;
    Proc. Natl. Acad. Sci. U.S.A. 2017, 114, 6706-6711.
    http://dx.doi.org/10.1073/pnas.1701405114
  10. Intramolecular Energy and Electron Transfer Within a Diazaperopyrenium-Based Cyclophane
    Gong XR#; Young RM#; Hartlieb KJ; Miller C; Wu YL; Xiao H; Li P; Hafezi N; Zhou JW; Ma L; Cheng T; Goddard WA; Farha OK; Hupp JT; Wasielewski MR*; Stoddart JF*;
    J. Am. Chem. Soc. 2017, 139, 4107-4116.
    http://dx.doi.org/10.1021/jacs.6b13223
  11. Size-Matched Radical Multivalency
    Lipke MC; Cheng T; Wu YL; Arslan H; Xiao H; Wasielewski MR; Goddard WA; Stoddart JF*;
    J. Am. Chem. Soc. 2017, 139, 3986-3998.
    http://dx.doi.org/10.1021/jacs.6b09892
  12. Full Atomistic Reaction Mechanism with Kinetics for CO Reduction on Cu(100) from ab initio Molecular Dynamics Free-energy Calculations at 298 K.
    Cheng T; Xiao H; Goddard WA*;
    Proc. Natl. Acad. Sci. U.S.A. 2017, 114, 1795-1800.
    http://dx.doi.org/10.1073/pnas.1612106114
    (direct submission)
  13. Mechanism and Kinetics of the Electrocatalytic Reaction Responsible for the High Cost of Hydrogen Fuel Cells
    Cheng T; Goddard WA*; An Q; Xiao H; Merinov B; Morozov S;
    Phys. Chem. Chem. Phys. 2017, 19, 2666-2673.
    http://dx.doi.org/10.1039/C6CP08055C
    (2017 PCCP HOT Articles)
  14. Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111)
    Xiao H; Cheng T; Goddard WA*;
    J. Am. Chem. Soc. 2017, 139, 130-136.
    http://dx.doi.org/10.1021/jacs.6b06846
  15. Nucleation of Graphene Layers On Magnetic Oxides: Co3O4 (111) and Cr2O3 (0001) from Theory and Experiment
    Beatty J#; Cheng T#; Cao Y; Driver M; Goddard WA*; Kelber JA*;
    J. Phys. Chem. Lett. 2017, 8, 188-192.
    http://dx.doi.org/10.1021/acs.jpclett.6b02325
    (Beatty J and Cheng T contributed equally)

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2016

  1. Ultrafine Jagged Platinum Nanowires Enable Ultrahigh Mass Activity for the Oxygen Reduction Reaction
    Li MF; Zhao ZP; Cheng T; Fortunelli A; Chen CY; Yu R; Zhang QH; Gu L; Merinov BV; Lin ZY; Zhu EB; Yu T; Jia QY; Guo JH; Zhang L; Goddard WA*; Huang Y*; Duan XF*;
    Science 2016, 354, 1414-1419.
    http://dx.doi.org/10.1126/science.aaf9050
  2. Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water
    Cheng T; Xiao H; Goddard WA*;
    J. Am. Chem. Soc. 2016, 138, 13802-13805.
    http://dx.doi.org/10.1021/jacs.6b08534
    (Reported by "JCAP highlight" with linkage below)
    https://solarfuelshub.org/102016-rh-qm-with-explicit-water
  3. Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes
    Cheng CY; Cheng T; Xiao H; Krzyaniak MD; Wang YP; McGonigal PR; Frasconi M; Barnes JC; Fahrenbach AC; Wasielewski MR; Goddard WA; Stoddart JF*;
    J. Am. Chem. Soc. 2016, 138, 8288-8300.
    http://dx.doi.org/10.1021/jacs.6b04343
  4. Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu(111)
    Xiao H; Cheng T; Goddard WA*; Sundararaman R;
    J. Am. Chem. Soc. 2016, 138, 483-486.
    http://dx.doi.org/10.1021/jacs.5b11390

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2015

  1. Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0
    Cheng T; Xiao H; Goddard WA*;
    J. Phys. Chem. Lett. 2015, 6, 4767-4773.
    http://dx.doi.org/10.1021/acs.jpclett.5b02247
  2. Annealing Kinetics of Electrodeposited Lithium Dendrites
    Aryanfar A*; Cheng T; Colussi AJ; Merinov BV; Goddard WA; Hoffmann MR;
    J. Chem. Phys. 2015, 143, 134701.
    http://dx.doi.org/10.1063/1.4930014
    (reported by AIP publishing "Extending a Battery's Lifetime with Heat")
    https://phys.org/news/2015-10-battery-lifetime.html
  3. Rescaling of Metal Oxide Nanocrystals for Energy Storage Having High Capacitance and Energy Density with Robust Cycle Life
    Jeong HM; Choi KM; Cheng T; Lee DK; Zhou RJ; Ock IW; Milliron DJ; Goddard WA*; Kang JK*;
    Proc. Natl. Acad. Sci. U.S.A. 2015, 112, 7914-7919.
    http://dx.doi.org/10.1073/pnas.1503546112
  4. Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6 Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations
    Ye CC; An Q; Goddard WA*; Cheng T; Zybin SV; Ju XH;
    J. Phys. Chem. C 2015, 119, 2290-2296.
    http://dx.doi.org/10.1021/jp510328d
  5. Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations
    An Q#; Cheng T#; Goddard WA*; Zybin SV;
    J. Phys. Chem. C 2015, 119, 2196-2207.
    http://dx.doi.org/10.1021/jp510951s
    (An Q and Cheng T contributed equally)
  6. Reaction Mechanism from Quantum Molecular Dynamics for the Initial Thermal Decomposition of 2, 4, 6-triamino-1, 3, 5-triazine-1, 3, 5-trioxide (MTO) and 2, 4, 6-trinitro-1, 3, 5-triazine-1, 3, 5-trioxide (MTO3N), Promising Green Energetic Materials
    Ye CC; An Q; Cheng T; Zybin SV; Naserifar S; Ju XH; Goddard WA*;
    J. Mater. Chem. A 2015, 3, 12044-12050.
    http://dx.doi.org/10.1039/C5TA02486B
  7. Initial Decomposition Reaction of Di-tetrazine-tetroxide (Dtto) from Quantum Molecular Dynamics: Implications for a Promising Energetic Material
    Ye CC; An Q; Goddard WA*; Cheng T; Liu WG; Zybin SV; Ju XH;
    J. Mater. Chem. A 2015, 3, 1972-1978.
    http://dx.doi.org/10.1039/C4TA05676K

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2014

  1. Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics
    An Q#; Liu WG#; Goddard WA*; Cheng T; Zybin SV; Xiao H;
    J Phys. Chem. C 2014, 118, 27175-27181.
    http://dx.doi.org/10.1021/jp509582x
  2. Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide
    An Q; Goddard WA*; Cheng T;
    Phys. Rev. Lett. 2014, 113, 095501.
    http://dx.doi.org/10.1103/PhysRevLett.113.095501
  3. Deformation Induced Solid–Solid Phase Transitions in Gamma Boron
    An Q; Goddard WA*; Xiao H; Cheng T;
    Chem. Mater. 2014, 26, 4289-4298.
    http://dx.doi.org/10.1021/cm5020114
  4. Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion
    Cheng T; Jaramillo-Botero A*; Goddard WA*; Sun H*;
    J. Am. Chem. Soc. 2014, 136, 9434-9442.
    http://dx.doi.org/10.1021/ja5037258

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before 2014

  1. Adsorption of Ethanol Vapor on Mica Surface under Different Relative Humidities: A Molecular Simulation Study
    Cheng T; Sun H*;
    J. Phys. Chem. C 2012, 116, 16436-16446.
    http://dx.doi.org/10.1021/jp3020595
  2. Prediction of the Mutual Solubility of Water and Dipropylene Glycol Dimethyl Ether Using Molecular Dynamics Simulation
    Cheng T; Li F; Dai JX; Sun H*;
    Fluid Phase Equilibria. 2012, 314, 1-6.
    http://dx.doi.org/10.1016/j.fluid.2011.10.013
  3. Molecular Engineering of Microporous Crystals: (Iv) Crystallization Process of Microporous Aluminophosphate Alpo4-11
    Cheng T#; Xu J#; Li X; Li Y; Zhang B; Yan WF*; Yu JH; Sun H; Deng F; Xu RR*;
    Micropor. Mesopor. Mater. 2012, 152, 190-207.
    http://dx.doi.org/10.1016/j.micromeso.2011.11.034
  4. Classic Force Field for Predicting Surface Tension and Interfacial Properties of Sodium Dodecyl Sulfate
    Cheng T; Chen Q; Li F; Sun H*;
    J. Phys. Chem. B 2010, 114, 13736-13744.
    http://dx.doi.org/10.1021/jp107002x
  5. On the Accuracy of Predicting Shear Viscosity of Molecular Liquids Using the Periodic Perturbation Method
    Zhao LF; Cheng T; Sun H*;
    J. Chem. Phys. 2008, 129, 144501.
    http://dx.doi.org/10.1063/1.2936986
  6. One Force Field for Predicting Multiple Thermodynamic Properties of Liquid and Vapor Ethylene Oxide
    Li XF; Zhao LF; Cheng T; Liu LC; Sun H*;
    Fluid Phase Equilib. 2008, 274, 36-43.
    http://dx.doi.org/10.1016/j.fluid.2008.06.021

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