Partnership for Reseach and Education in Materials

  • Image of nanoparticles
  • Image of nanoparticles.
  • Image of nanoparticles.
  • Image of nanoparticles.
  • Image of nanoparticles.

Publications since 2010 - Prof. Gang Lu

  1. L. Zeng. Z. Zhao, Q. Huang, C. Zhou, W. Chen, K. Wang, M. Li, F. Lin, H. Luo, Y. Gu, L. Lu, S. Zhang, F. Lv, G. Lu, M. Luo, S. Guo, “Single-atom Cr-N4 Sites with High Oxophilicity Interfaced with Pt Atomic Clusters for Practical Alkaline Hydrogen Evolution Catalysis”, J. Am. Chem. Soc. 145, 21432-21441 (2023).
  2. K. Wei, H. Lin, X. Zhao, Z. Zhao, N. Marinkovic, M. Morales, Z. Huang, L. Perlmutter, H. Guan, C. Harris, M. Chi, G. Lu, K. Sasaki, and S. Sun, "Au/Pt bimetallic nanowires with stepped Pt sites for enhanced C-C cleavage in C2+ alcohol electro-oxidation reactions", J. Am. Chem. Soc. 145, 19076-19085 (2023).
  3. H. Guo, X. Zhang and G. Lu, "Pseudo-heterostructure and Condensation of 1D Moiré Excitons in Twisted Phosphorene Bilayers", Sci. Adv. 9, eadi5404 (2023) 
  4. X. Bai, Z. Zhao and G. Lu, “Breaking the Scaling Relationship on Single-Atom Embedded MBene for Selective CO2 Electroreduction”, J. Phys. Chem. Lett. 14, 5172-5180 (2023).
  5. L. Llanes, A. T. Lill, Y. Wan, S. Chae, A. Yi, H. J. Kim, L. Sepunaru, J. Read de Alaniz, G. Lu, G. C. Bazan, and T. Q. Nguyen, “Side-chain Engineering of Self-Doped Conjugated Polyelectrolytes for Organic Electrochemical Transistors”, J. Mater. Chem. C 11, 8274 (2023).
  6. X. Liu, Z. Zhao, J. Liang, S. Li, G. Lu, C. Priest, T. Wang, J. Han, G. Wu, X. Wang, Y. Huang, and Q. Li, “Inducing Covalent Atomic Interaction in Intermetallic Pt Alloy Nanocatalysts for High-Performance Fuel Cells”, Angew. Chem. 62, e202302134 (2023). 
  7. H. Zheng, H. Guo, S. Chen, B. Wu, S.i Li, J. He, Z. Liu, G. Lu, X. Duan, A. Pan and Y. Liu, "Strong Interlayer Coupling in Twisted Transition Metal Dichalcogenide Moiré Superlattices", Adv. Mater. 35, 2210909 (2023). 
  8. J. Liu, G. Lu and X. Zhang, "Exciton Dispersion and Exciton-Phonon Interaction in Solids by Time-Dependent Density Functional Theory", J. Chem. Phys. 158, 044116 (2023)   
  9. Z. Lin, J. Liu, S. Li, J. Liang, X. Liu, L. Xie, G. Lu, J. Han, and Q. Li, “Anti-Corrosive SnS2/SnO2 Heterostructured Support for Pt Nanoparticles Enables Remarkable Oxygen Reduction Catalysis via Interfacial Enhancement”, Adv. Funct. Mater. 33, 2211638 (2022). 
  10. J. Liu, X. Zhang and G. Lu, "Non-Adiabatic Exciton Dynamics in van der Waals Heterostructures", J. Phys. Chem. Lett. 13, 11760-11769 (2022). (invited Perspective)
  11. Z. Zhao and G. Lu, "Dual-Site Functionalization on Supported Metal Monolayer Electrocatalysts for Selective CO2 Reduction", Adv. Energy Mater. 13, 2203138 (2023).
  12. Y. Wan, X. Zhang, G. C. Bazan, T. Q. Nguyen, and G. Lu, “Polarons in Conjugated Polyelectrolytes: A First-Principles Perspective”, Adv. Funct. Mater. 32, 2209394 (2022). 
  13. S. Li, J. Liu, J. Liang, Z. Lin, X. Liu, Y. Chen, G. Lu, C. Wang, P. Wei, J. Han, Y. Huang, G. Wu, and Q. Li, “Tuning Oxygen Vacancy in SnO2 Inhibits Pt Migration and Agglomeration Towards High-Performing Fuel Cells”, Appl. Catal. B. 320, 122017 (2022).
  14. H. Guo, X. Zhang and G. Lu, “Tuning Moiré Excitons in Janus Heterobilayers for High Temperature Bose-Einstein Condensation” Sci. Adv. 8, eabp9757 (2022). 
  15. J. Liu, X. Zhang and G. Lu, “Auger Processes and Excited State Dynamics in WS2/Graphene Heterostructures: A First-Principles Perspective”, J. Phys. Chem. Lett. 13, 7371-7379 (2022).
  16. L. Zeng, Z. Zhao, F. Lv, Z. Xia, S. Lu, J. Li, K. Sun, K. Wang, Y. Sun, Q. Huang, Y. Chen, Q. Zhang, L. Gu, G. Lu, and S. Guo, “Anti-Dissolution Pt Single Site with Pt(OH)(O3)/Co(P) Coordination for Efficient Alkaline Water Splitting Electrolyzer”, Nature Comm. 13, 3822 (2022). 
  17. Z. Zhao and G. Lu, "Circumventing the Scaling Relationship on Bimetallic Monolayer Electrocatalysts for Selective CO2 Reduction", Chem. Sci. 13, 3880-3887 (2022). 
  18. H. Xiang, J. Zu, H. Jiang, L. Xu and G. Lu and X. Zhang, “Understanding Quantum Plasmonic Enhancement in Nanorod Dimers from Time-Dependent Orbital Free Density Functional Theory”, J. Phys. Chem. C 126, 5046–5054 (2022). 
  19. Y. Li, H. Zhou, F. Gao, G. Lu, G. H. Lu and F. Liu, “Hydrogen Induced Dislocation Core Reconstruction in BCC Tungsten”, Acta Mater. 226, 117622 (2022). 
  20. J. Liu, Z. Li, X. Zhang and G. Lu, "Unraveling Energy and Charge Transfer in Type-II van der Waals Heterostructures", npj Comput. Mater. 7, 191 (2021).  
  21. Y. Zhang, G. Li, Z. Zhao, L. Han, Y. Feng, S. Liu, B. Xu, H. Liao, G. Lu, H. L. Xin and and X. Q. Huang, “Atomically Isolated Rh Sites within Highly Branched Rh2Sb Nanostructures Enhances Bifunctional Hydrogen Electrocatalysis”, Adv. Mater. 33, 2105049 (2021).
  22. L. Zhang, X. Zhang and G. Lu, "One-Dimensional Flat Bands and Anisotropic Moiré Excitons in Twisted Tin Sulfide Bilayers", Chem. Mater. 33, 7432-7440 (2021).
  23. H. Guo, X. Zhang and G. Lu, “Moiré Excitons in Defective van der Waals Heterostructures”, Proc. Natl. Acad. Sci. USA 118, e2105468118 (2021).
  24. M. Li, Z. Zhao, W. Zhang, Q. Zhang, M. Luo, L. Tao, Z. Xia, Y. Chao, K. Yin, W. Yang, Y. Yu, L. Gu, G. Lu, and S. Guo, “Sub-monolayer YOx/MoOx on Ultrathin Pt Nanowires Boosts Alcohol Oxidation Electrocatalysis”, Adv. Mater. 33, 2103762 (2021).
  25. Z. Miao, X. Wang, Z. Zhao, W. Zuo, S. Chen, Z. Li, Y. He, J. Liang, F. Ma, H. L. Wang, G. Lu, Y. Huang, G. Wu, Q. Li, “Improving the Stability of Non-Noble Metal M-N-C Catalysts for Proton Exchange Membrane Fuel Cells through M-N Bond Length and Coordination Regulation”, Adv. Mater. 33, 2006613 (2021).
  26. Y. Feng, Z. Zhao, F. Li, L. Bu, Q. Shao, L. Bu, L. Li, J. Wu, X. Zhu, G. Lu, and X. Huang, “Highly Surface-Distorted Pt Superstructures for Multifunctional Electrocatalysis”, Nano Lett. 21, 5075-5082 (2021).
  27. Y. Wan, F. Ramirez, X. Zhang, T. Q. Nguyen, G. C. Bazan and G. Lu, "Data Driven Discovery of Conjugated Polyelectrolytes for Optoelectronic and Photocatalytic Applications", npj Comput. Mater. 7, 69 (2021). 
  28. L. Zhang, X. Zhang and G. Lu, "Predictions of Moiré Excitons in Twisted Two-Dimensional Organic-Inorganic Halide Perovskites", Chem. Sci. 12, 6073-6080 (2021). 
  29. G. Zhou, G. Lu, and O. V. Prezhdo, “Modeling Auger Processes with Non-Adiabatic Molecular Dynamics”, Nano Lett. 21, 756-761 (2021).   
  30. M. Li, Z. Zhao, Z. Xia, M. Luo, Q. Zhang, Y. Qin, L. Tao, K. Yin, Y. Chao, L. Gu, W. Yang, Y. Yu, G. Lu, and S. Guo, “Exclusive Strain Effect Boosts Overall Water Splitting in PdCu/Ir Core/Shell Nanocrystals”, Angew. Chem. 60, 8243-8250 (2021). 
  31. Y. Gao, J. Liu, X. Zhang and G. Lu, "Unraveling Structural and Optical Properties of Two-Dimensional MoxW1-xS2 Alloys", J. Phys. Chem. C. 125, 774-781 (2021) (invited contribution to Emily A. Carter Festschrift).
  32. H. Xie, Y. Wan, X. Wang, T. Wang, G. Lu, G. Chai, G. Wu, and Q. Li, “Boosting Pd-Catalysis for Electrochemical CO2 Reduction to CO on Bi-Pd Single Atom Alloy Nanodendrites”, Applied Catalysis B 289, 119783 (2021).
  33. J. Liu, Z. Li, J. Wang, X. Zhang, X. W. Zhan, and G. Lu, "Charge Separation Boosts Exciton Diffusion in Fused Ring Electron Acceptors", J. Mater. Chem. A 8, 23304-23312 (2020).  
  34. H. Guo, X. Zhang and G. Lu, “Shedding Light on Moiré Excitons: A First-Principles Perspective”, Sci. Adv. 6, eabc5638 (2020). 
  35. L. Zhang, X. Zhang and G. Lu, “Intramolecular Band Alignment and Spin-Orbit Coupling in Two-Dimensional Halide Perovskites”, J. Phys. Chem. Lett. 11, 6982-6989 (2020). 
  36. F. Ma, Y. Wan, X. Wang, X. Wang, J. Liang, Z. Miao, T. Wang, C. Ma, G. Lu, J. Han, Y. Huang, and Q. Li, "Bifunctional Atomically Dispersed Mo-N2/C Nanosheets Boost Lithium Sulfide Deposition/Decomposition for Stable Lithium-Sulfur Batteries", ACS Nano 14, 10115-10126 (2020).
  37. Z. Niu, Y. Wan, M. Zhang, Y. He, B. Liu, Z. Chen, H. Luo, J. Chai, G. Lu, and K. Yan, “In-situ Regulation of Formic Acid Oxidation via Elastic Strains”, J. Catal. 389, 631-635 (2020).
  38. Z. Zhao and G. Lu, "Bimetallenes for Selective Electrocatalytic Conversion of CO2: A First-Principles Study", J. Mater. Chem. A 8, 12457-12462 (2020).
  39. J. Liu, X. Zhang and G. Lu, “Excitonic Effect Drives Ultrafast Dynamics in Van der Waals Heterostructures”, Nano Lett. 20, 4631-4637 (2020).  
  40. J. Liang, Z. Zhao, N. Li, X. Wang, S. Li, X. Liu, G. Lu, Y. Huang, B. J. Hwang, Y. Huang, D. Su, and Q. Li, “Fenton Reaction Resistant L10-PtZn Nanoparticles Boost Oxygen Reduction via Biaxial Strains”, Adv. Energy Mater. 10, 2000179 (2020).
  41. L. Zhang, X. Zhang and G. Lu, "Band Alignment in Two-Dimensional Halide Perovskite Heterostructures: Type I or Type II?", J. Phys. Chem. Lett. 11, 2910-2916 (2020). 
  42. W. Ma, X. Zhang, Z. Xu, H. Guo, G. Lu and S. Meng, “Reducing Anomalous Hysteresis in Perovskite Solar Cells by Suppressing Interfacial Ferroelectric Order”, ACS Appl. Mater. Inter. 12, 12275-12284 (2020).  
  43. L. Zhao, Y. Zhang, Z. Zhao, Q. H. Zhang, L. Huang, L. Gu, G. Lu, J. S. Hu and L. J. Wan, "Steering Elementary Steps towards Efficient Alkaline Hydrogen Evolution via Size-Dependent Ni/NiO Nanoscale Heterosurfaces",  National Sci. Rev. 7, 27-36 (2020). 
  44. M. Li, Z. Zhao, Z. Xia, Y. Yang, M. Luo, Y. Huang, Y. Sun, Y. Chao, W. Yang, W. Yang, Y. Yu, G. Lu, and S. Guo, “Lavender-Like Ga-Doped Pt3Co Nanowires for Highly Stable and Active Electrocatalysis”, ACS Catal. 10, 3018-3026 (2020).
  45. X. Zhang, G. Lu, R. Baer, E. Rabani, D. Neuhauser, "Linear Response Time-Dependent Density Functional Theory with Stochastic Range-Separated Hybrids", J. Chem. Theory Comput. 16, 1064-1072 (2020).
  46. H. Xiang, Z. Wang, L. Xu, X. Zhang and G. Lu, "Quantum Plasmonics in Nanorods: A Time-Dependent Orbital-Free Density Functional Theory Study with Thousands of Atoms", J. Phys. Chem. C 124, 945-951 (2020).
  47. G. Nan, X. Zhang and G. Lu, "Self-Healing of Photocurrent Degradation in Perovskite Solar Cells: Role of Defect-Trapped Excitons”, J. Phys. Chem. Lett. 10, 7774-7780 (2019). 
  48. Z. Yin, C. Yu, X. Guo, M. Shen, N. Li, M. Muzzio, J. Li, H. Liu, H. Lin, G. Lu, D. Su and S. Sun, "Cu3N Nanocubes for Selective Electrochemical Reduction of CO2 to Ethylene", Nano Lett. 19, 8658-8663 (2019). 
  49. M. Luo, Z. Zhao, Y. Zhang, Y. Sun, Y. Xing, F. Lv, Y. Yang, X. Zhang, S. Hwang, Y. Qin, J. Ma, F. Lin, D. Su, G. Lu and S. Guo, "PdMo Bimetallene for Oxygen Reduction Catalysis", Nature 574, 81-85 (2019).
  50. C. Yu, X. Guo, Z. Yin, Z. Zhao, X, Li, J. Robinson, G. Lu, C. T. Seto and S. Sun, “Highly Efficient AuPd Nanoparticle Catalyst for Synthesizing Polybenzoxazole with Controlled Polymerization”, Matter 1, 1631-1643 (2019).
  51. Y. Li, H. B. Zhou, L. Liang, N. Gao, H. Deng, F. Gao, G. Lu and G. H. Lu, “Transition from Ductilizing to Hardening in Tungsten: The Dependence on Rhenium Distribution”, Acta Mater. 181, 110-123 (2019).
  52. J. Liang, N. Li, Z. Zhao, L. Ma, X. Wang, S. Li, X. Liu, T. Wang, Y. Du, G. Lu, Y. Huang, D. Su and Q. Li, “Tungsten-Doped L10-PtCo Ultrasmall Nanoparticles as High-Performance Fuel Cell Cathode”, Angewandte Chemie Intl. Ed. 58, 15471-15477 (2019). 
  53. W. Li, X. Zhang and G. Lu, "Unraveling Photoexcitation Dynamics at “Dots-in-a-Perovskite” Heterojunctions from First-Principles", J. Mater. Chem. A 7, 18012-18019 (2019)
  54. Y. Gao, M.L. Zhang, X. Zhang and G. Lu, "Decreasing Exciton Binding Energy in Two-Dimensional Halide Perovskites by Lead Vacancies", J. Phys. Chem. Lett. 10, 3820 (2019).
  55. T. Wang, J. Liang, Z. Zhao, S. Li, G. Lu, Z. Xia, C. Wang, J. Han, C. Ma, Y. Huang, Q. Li, "Sub-6 nm Fully Ordered L10-Pt-Ni-Co Nanoparticles Enhance Oxygen Reduction via Co Doping Induced Ferromagnetism Enhancement and Optimized Surface Strain", Adv. Energy Mater. 9, 1803771 (2019).
  56. Z. Zhao and G. Lu, "Cu-Based Single-Atom Catalysts Boost Electroreduction of CO2 to CH3OH: First-Principles Predictions", J. Phys. Chem. C 123, 4380-4387 (2019) . 
  57. M. L. Zhang, X. Zhang, H. Q. Lin and G. Lu, "Radiative Recombination of Large Polarons in Halide Perovskites", J. Phys. Cond. Matt. 31, 165701 (2019). 
  58. Y. Gao, Z. Wang and G. Lu, "Atomistic Understanding of Structural Evolution, Ion Transport and Oxygen Stability in Layered NaFeO2", J. Mater. Chem. A 7, 2619-2625 (2019).
  59. A. Wang, Z. Zhao, D. Hu, J. Zhou, K. Yan, and G.  Lu, “Tuning the Oxygen Evolution Reaction on a Nickel-Iron Alloy Film via Strain Engineering”, Nanoscale 11, 426-430 (2019).
  60. Y. Li, X. Wang, Y. Gao, Q. Zhang, G. Tan, Q. Kong, S. Bak, G. Lu, X. Yang, L. Gu, J. Lu, K. Amine, Z. Wang, L. Chen, “Native Vacancy Enhanced Oxygen Redox Reversibility and Structure Robustness”, Adv. Energy Mater. 9, 1803087 (2019).   
  61. X. Zhang and G. Lu, "First-Order Nonadiabatic Couplings in Extended Systems by Time-Dependent Density Functional Theory", J. Chem. Phys. 149, 244103 (2018). 
  62. S. Liu, Z. Liu, X, Shen, W. Li, Y. Gao, R. Yu, Z. Wang, X. Sun, G. Lu, L. Chen “Surface Doping to Enhance Structural Integrity and Performance of Li-rich Layered Oxide”, Adv. Energy Mater. 8, 1802105 (2018). 
  63. Y. Sun, X. Zhang, M. Luo, Y. Li, M. Li, Y. Qin, C. Li, N. Xu, L. Wang, G. Lu, P. Gao, S. Guo, “Ultrathin PtPd-based Nanorings with Abundant Step Atoms Enhance Oxygen Catalysis”, Adv. Mater. 30, 1802136 (2018). 
  64. L. Huang, X. Zhang, M.L. Zhang, and G. Lu, "Optically Inactive Defects in Monolayer and Bilayer Phosphorene: A First-Principles Study", Phys. Rev. Mater. 2, 054003 (2018).
  65. Z. Zhao and G. Lu, "Computational Screening of Near-Surface Alloys for CO2 Electroreduction", ACS Catalysis, 8, 3885-3894 (2018). 
  66. Y. Li, H. Zhou, H. Deng, G. Lu and G. H. Lu, “Towards Understanding the Mechanism of Rhenium and Osmium Precipitation in Tungsten and Its Implication for Tungsten-based Alloys”, J. Nuclear Mater. 50, 30-43 (2018).
  67. Y. Li, Y. Gao, X. Wang, X. Shen, Q. Kong, R. Yu, G. Lu, Z. Wang, and L. Chen, “Iron Migration and Oxygen Oxidation During Sodium Extraction from NaFeO2”, Nano Energy, 47, 519-526 (2018). 
  68. G. Nan, X. Zhang, M. Abdi-Jalebi, Z. Andaji-Garmaroudi, S. D. Stranks, G. Lu and D. Beljonne, “How Methylammonium Cations and Chlorine Dopants Heal Defects in Lead Iodide Perovskites”, Adv. Energy Mater. 8, 1702754 (2018). 
  69. M. Luo, Y. Sun, X. Zhang, Y. Qin, M. Li, Y. Li, C. Li, Y. Yang, L. Wang, P. Gao, G. Lu and S. Guo, “Stable High-Index Faceted Pt Skin on Zigzag-Like PtFe Nanowires Enhances Oxygen Reduction Catalysis”, Adv. Mater. 30, 1705515 (2018). (PDF)PDF icon
  70. X. Zhang and G. Lu, "Coupled Quantum Mechanics/Molecular Mechanics Modeling of Metallic Materials: Theory and Applications", J. Mater. Res. 33, 796-812 (2018). 
  71. M. Zhang, X. Zhang, L.Y. Huang, H. Q. Lin and G. Lu, "Charge Transport in Hybrid Halide Perovskites", Phys. Rev. B 96, 195203 (2017). (PDF)  
  72. Z. Ding, L. Yan, Z. Li, W. Ma, G. Lu, and S. Meng, "Controlling Catalytic Activity of Gold Cluster on MgO Thin Film for Water Splitting", Phys. Rev. Mater. 1, 045404 (2017). (PDF)
  73. Z. Zhao, Z. Chen, and G. Lu, "Computational Discovery of Ni-based Catalysts for CO2 Reduction to Formic Acid", J. Phys. Chem. C 121, 29865-20870 (2017). (PDF)
  74. L. Y. Huang. X. Zhang, M. L. Zhang and G. Lu, "Effect of Point Defects on Optical Properties of Graphene Fluoride: A First-Principles Study", J. Phys. Chem. C 121, 12855-12862 (2017). (PDF)  
  75. M. Zhang, L. Huang, X. Zhang and G. Lu, "Comment on 'Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials", Phys. Rev. Lett. 118, 209701 (2017). (PDF
  76. Q. Li, J. Fu, W. Zhu, Z. Chen, B. Shen, L. Wu, X. Zheng, G. Lu, J. Zhu, and S. Sun, "Tuning Sn Catalysis for Electrochemical Reduction of CO2 to CO via the Core/Shell Cu/SnO2 Structure", J. Am. Chem. Soc. 139, 4290-4293 (2017). (PDF
  77. Y. Gao, C. Zhu, Z. Chen and G. Lu, "Understanding Ultrafast Rechargeable Aluminum Ion Battery from First-Principles", J. Phys. Chem. C 121, 7131-7138 (2017). (PDF)
  78. X. Zhang, H. P. Xiang, M. L. Zhang, and G. Lu, "Plasmonic Resonances of Nanoparticles from Large-Scale Quantum Mechanical Simulations", International Journal of Modern Physics B 31, 1740003 (2017). (Invited Review).
  79. Y. Gao, J. Ma, Z. Wang, G. Lu and L. Chen, “Vacancy-Induced MnO6 Distortion and Its Impacts on Structural Transition of Li2MnO3”, Phys. Chem. Chem. Phys. 19, 7025 (2017). (PDF)
  80. P. Wang, X. Zhang, J. Zhang, S. Wang, S. Guo, G. Lu, J. Yao, and X. Huang, "Precise Tuning in Platinum-Nickel/Nickel Sulfide Interface Nanowires for Synergistic Hydrogen Evolution Catalysis", Nature Comm. 8, 14580 (2017). (PDF).
  81. K. Jiang, D. Zhao, S. Guo, X. Zhang, X. Zhu, J. Guo, G. Lu and X. Huang, “Efficient Oxygen Reduction Catalysis by Subnanometer Pt Alloy Nanowires”, Sci. Adv. 3, e1601705 (2017). (PDF)
  82. M. Bhatia, M. Azarnoush, I. Adlakha, G. Lu, and K. Solanki, "Dislocation Core Properties of β-Tin: A First-Principles Study", Modelling and Simulation in Materials Science and Engineering 25, 025014 (2017). (PDF)
  83. Z. Chen, X. Zhang and G. Lu, "Multiscale Computational Design of Core/Shell Nanoparticles for Oxygen Reduction Reaction", J. Phys. Chem. C 121, 1964-1973 (2017). (PDF)
  84. A. Tehranchi, X. Zhang, G. Lu, and W. A. Curtin, "Hydrogen-Vacancy-Dislocation Interactions in α-Fe", Modelling and Simulation in Materials Science and Engineering 25, 025001 (2017). (PDF)
  85. L. Bu, N. Zhang, S. Guo, X. Zhang, J. Li, J. Yao, T. Wu, G. Lu, D. Su, and X. Huang, “Biaxially Strained PtPb/Pt Core/Shell Nanoplates Boost Oxygen Reduction Catalysis”, Science 354, 1410-1414 (2016). (PDF
  86. Z. Zhao, Z. Chen, X. Zhang and G. Lu, "Generalized Surface Coordination Number as an Activity Descriptor for CO2 Reduction on Cu Surfaces", J. Phys. Chem. C 120, 28125-28130 (2016). (PDF
  87. X. Zhang, M. Zhang, and G. Lu, "Charge Stripe Formation in Molecular Ferroelectric Organohalide Perovskites for Efficient Charge Separation", J. Phys. Chem. C 120, 23969−23975 (2016). (PDF)
  88. H. Xiang, M. Zhang, X. Zhang and G. Lu, "Understanding Quantum Plasmonics from Time Dependent Orbital-Free Density Functional Theory", J. Phys. Chem. C 120, 14330-14336 (2016). (PDF
  89. G. Nan, X. Zhang and G. Lu, “The Lowest-Energy Charge-Transfer State and Its Role for Charge Separation in Organic Photovoltaics”, Phys. Chem. Chem. Phys. 18, 17546 (2016). (PDF)
  90. M.A. Bhatia, M. Azarnoush, G. Lu and K. N. Solanki, “Generalized Stacking Fault Energies and Slip in Beta-Tin”, Scripta Mater. 123, 21-25 (2016). (PDF)
  91. L. Bu, S. Guo, X. Zhang, X. Shen, G. Lu, X. Zhu, J. Yao, J. Guo, D. Su, and X. Huang, "Surface Engineering of Hierarchical Platinum-Cobalt Nanowires for Efficient Electrocatalysis", Nature Comm. 7, 11850 (2016). DOI:10.1038/ncomms11850. (PDF
  92. K. Jiang, P. Wang, S. Guo, X. Zhang, X. Shen, X. Zhu, J. Guo, G. Lu, D. Su, X. Huang, “Ordered PdCu-Based Nanoparticles as Bifunctional Oxygen Reduction and Ethanol Oxidation Electrocatalysts”, Angew. Chem. 55, 9030-9035 (2016) (PDF). 
  93. M. Zhang, H. Xiang, X. Zhang and G. Lu, "Quantum Electrodynamics and Plasmonic Resonance of Metallic Nanostructures", J. Phys.: Condens. Matt. 28, 155302 (2016).(PDF)
  94. F. Zhang, W. Ma, H. Guo, Y. Zhao, X. Shan, K. Jin, Q. Zhao, D. Yu, X. Lu, G. Lu, and S. Meng, "Interfacial Oxygen Vacancies as a Potential Cause of Hysteresis in Perovskite Solar Cells", Chem. Mater. 28, 802-812 (2016). (PDF)
  95. X. Fei, X. Zhang, V. Lopez, G. Lu, H-J. Gao, and L. Gao, “Strongly Interacting C60/Ir(111) Interface: Transformation of C60 into Graphene and Influence of Graphene Interlayer”, J. Phys. Chem. C 119 (49), 27550-27555 (2015). (PDF)
  96. G. Jiang, H. Zhu, X. Zhang, B. Shen, S. Zhang, L. Wu, G. Lu, Z. Wu and S. Sun, “Core/Shell Face-Centered Tetragonal FePd/Pd Nanoparticles as an Efficient Non-Pt Catalyst for the Oxygen Reduction Reaction”, ACS Nano, 9 (11), 11014-11022 (2015). (PDF)
  97. Z. Chen, X. Zhang and G. Lu, “Overpotential for CO2 Electroreduction Lowered on Strained Penta-Twinned Cu Nanowires”, Chemical Science, 6, 6829 - 6835 (2015). (PDF)
  98. L. Bu, J. Ding, X. Zhang, D. Su, X. Zhu, J. Yao, J. Guo, G. Lu, S. Guo and X. Huang, “A General Method for Multimetallic Platinum Alloy Nanowires as Highly Active and Stable Oxygen Reduction”, Adv. Mater. 27, 7204-7212 (2015). (PDF)
  99. X. Zhang and G. Lu, "Subspace Formulation of Time-Dependent Density Functional Theory for Large-Scale Calculations", J. Chem. Phys. 143 (6), 064110 (2015). (PDF
  100. X. Zhang and G. Lu, “Multiscale Modeling of Hydrogen Embrittlement”, Chapter 8 in “Molecular Modeling and Corrosion Processes”, Edited by C. D. Taylor and P. Marcus, ECS Series, Wiley (2015).(PDF)
  101. G. Nan, X. Zhang and G. Lu, "Do 'Hot' Charge-Transfer Excitons Promote Free Carrier Generation in Organic Photovoltaics?", J. Phys. Chem. C 119, 15028-15035 (2015). (PDF
  102. X. Fei, G. Wu, V. Lopez, G. Lu, H-J. Gao, and L. Gao, “Spin-Dependent Conductance in Co/C60/Co/Ni Single-Molecule Junctions in Contact Regime”, J. Phys. Chem. C 119, 11975-11981 (2015). (PDF)
  103. H. Lv, Z. Xi, Z. Chen, S. Guo, Y. Yu, W. Zhu, Q. Li, X. Zhang, M. Pan, G. Lu, S. Mu, S. Sun, “A New Core/Shell NiAu/Au Nanoparticle Catalyst with Pt-like Activity for Hydrogen Evolution Reaction”, J. Am. Chem. Soc. 137, 5859-5862 (2015). (PDF)
  104. R. Uttamchandani, X. Zhang, S. Shankar and G. Lu, “Chemical Tuning of Band Alignment for Cu/HfO2 Interfaces”, Phys. Status Solidi B: Basic Solid State Physics, 252, 298-304 (2015). (PDF)
  105. M. A. Bhatia, X. Zhang, M. Azarnoush, G. Lu, and K. N. Solanki, "Effects of Oxygen on Prismatic Faults in α-Ti: A Combined Quantum Mechanics/Molecular Mechanics Study", Scripta Materialia, 98, 32-35 (2015). (PDF)
  106. Z. Chen, Y. Yang, S. Kumar, and G. Lu, "First-Principles Prediction of Oxygen Reduction Activity on Pd-Cu-Si Metallic Glasses", J. Phys. Chem. C 118, 28609−28615 (2014). (PDF)
  107. S. Guo, X. Zhang, W. Zhu, K. He, D. Su, A. Mendoza-Garcia, S. F. Ho, G. Lu and S. Sun, “Nanocatalyst Superior to Pt for Oxygen Reduction Reactions: The Case of Core/Shell Ag(Au)/CuPd Nanoparticles”, J. Am. Chem. Soc. 136, 15026-15033 (2014). (PDF)
  108. G. Wu, Z. Li, X. Zhang and G. Lu, "Charge Separation and Exciton Dynamics at Polymer/ZnO Interface from First-Principles Simulations", J. Phys. Chem. Lett. 5, 2649-2656 (2014). (PDF)
  109. W. Xing, X. Q. Chen, G. Lu, D. Li and Y. Li, “A Unified Mechanism of Hydrogen Trapping at Metal Vacancies”, International Journal of Hydrogen Energy 39, 11321 (2014). (PDF)
  110. W. Xiao, X. Zhang, W. T. Geng and G. Lu, "Helium Bubble Nucleation and Growth in α-Fe: Insights from First-Principles Simulations", J. Phys.: Condens Matt. 26, 255401 (2014). (PDF)
  111. S. Zhang, X. Zhang, G. Jiang, H. Zhu, S. Guo, D. Su, G. Lu and S. Sun, “Tuning Nanoparticle Structure and Surface Strain for Catalysis Optimization”, J. Am. Chem. Soc. 136 (21), 7734-7739 (2014). (PDF)
  112. Z. Li, X. Zhang, C. F. Woellner, and G. Lu, "Understanding Molecular Structure Dependence of Exciton Diffusion in Conjugated Small Molecules", Appl. Phys. Lett. 104, 143303 (2014). (PDF)
  113. Z. Li, X. Zhang and G. Lu, “Exciton Diffusion in Small Molecule Photovoltaics: Insights From First-Principles Simulations”, J. Phys.: Condens Matt. 26, 185006 (2014). (PDF)
  114. H. P. Xiang, X. Zhang, D. Neuhauser and G. Lu, “Size-Dependent Plasmonic Resonances from Large-Scale Quantum Simulations”, J. Phys. Chem. Lett. 5, 1163-1169 (2014). (PDF)
  115. X. Zhang and G. Lu, "Computational Design of Core/Shell Nanoparticles for Oxygen Reduction Reaction", J. Phys. Chem. Lett. 5, 292-297 (2014). (PDF)
  116. W. Xiao, X. Zhang, W. T. Geng and G. Lu, “Atomistic Study of Plastic Deformation in Mg-Al Alloys”, Materials Science and Engineering A586, 245-252 (2013). (PDF)
  117. Y. Sun, Q. Peng and G. Lu, “Quantum Mechanical Modeling of Hydrogen Assisted Cracking in Aluminum”, Phys. Rev. B 88, 104109 (2013). (PDF)
  118. C. F. Woellner, Z. Li, J. A. Freire, G. Lu, and T. Q. Nguyen, “Charge Carrier Mobility in a Two-Phase Disordered Organic System in Low-Carrier Concentration Regime”, Phys. Rev. B 88, 125311 (2013). (PDF)
  119. Y. Qian, H. Wu, Y. Liu, J. Lu, W. Tan, K. Deng, C. Xiao, and G. Lu, “Tuning Physical Properties of Antiferromagnetic Perovskite Oxide NiCrO3 by High-Pressure from Density Functional Calculations”, Solid State Communications 170, 24-29 (2013). (PDF)
  120. X. Zhang, G. Lu and W. A. Curtin, “Multiscale Quantum/Atomistic Coupling Using Constrained Density Functional Theory”, Phys. Rev. B 87, 054113 (2013). (PDF)
  121. Z. Li, X. Zhang, Y. Zhang, C. F. Woellner, M. Kuik, J. Liu, T. Q. Nguyen and G. Lu, “Hole Transport in DPP Small Molecules: A Joint Theoretical and Experimental Study”, J. Phys. Chem. C 117 (13) 6730-6740 (2013). (PDF)
  122. X. Zhang and G. Lu, “How Cr Changes the Dislocation Core Structure of α-Fe: the Role of Magnetism”, J. Phys.: Condens. Matter 25, 085403 (2013). (PDF)
  123. Z. Li, X. Zhang and G. Lu, “Dipole-Assisted Charge Separation in Organic-Inorganic Hybrid Photovoltaic Heterojunctions: Insight from First Principles Simulations”, J. Phys. Chem. C 116, 9845-9851(2012). (PDF)
  124. X. Zhang, Z. Li and G. Lu, “A Non-Self-Consistent Range-Separated Time-Dependent Density Functional Approach for Large Scale Simulations”, J. Phys. Cond. Matt. 24, 205801 (2012). (PDF)
  125. X. Zhang, Y. Zhao and G. Lu, “Recent Development in Quantum Mechanics/Molecular Mechanics Modeling for Materials”, International J. Multiscale Computational Engineering, 10(1) 65-82 (2012). (PDF)
  126. Z. Li, X. Zhang, G. Lu and T. Q. Nguyen, “First-Principles Study of Electron Mobility in Cationic and Anionic Conjugated Polyelectrolytes”, J. Phys. Chem. C 116, 1205-1210 (2012). (PDF)
  127. X. Zhang, Z. Li and G. Lu, “First-Principles Simulations of Exciton Diffusion in Organic Semiconductors”, Phys. Rev. B 84, 235208 (2011). (PDF)
  128. C. Jin, Y. Xiang and G. Lu, “Dislocation Cross-Slip Mechanisms in Aluminum”, Philo. Mag. 91 (32) 4109-4125 (2011). (PDF)
  129. Z. Li, X. Zhang and G. Lu, “A Fortran Program for Calculating Electron or Hole Mobility in Disordered Semiconductors From First-Principles”, Computer Physics Communications, 182, 2632-2637 (2011). (PDF)
  130. Y. Zhao and G. Lu, “QM/MM Study of Dislocation–Hydrogen/Helium Interactions in α-Fe”, Modeling Simulation Mater. Sci. Eng. 19, 065004 (2011). (PDF)
  131. D. Neuhauser, S. Pistinner, A. Coomar, X. Zhang and G. Lu, “Dynamic Kinetic Energy Potential for Orbital-Free Density Functional Theory”, J. Chem. Phys. 134, 144101 (14) (2011). (PDF)
  132. Z. Li, X. Zhang and G. Lu, “Electron Structure and Dynamics at Poly(3-hexylthiophene)/Fullerene Photovoltaic Heterojunctions”, Appl. Phys. Lett. 98, 083303 (2011). (PDF)
  133. Q. Peng and G. Lu, “A Comparative Study of Fracture in Al: Quantum Mechanical vs. Empirical Atomistic Description”, J. Mech. Phys. Solids, 59, 775-786 (2011). (PDF)
  134. Z. Li, X. Zhang and G. Lu, “Electron Dynamics in Dye-Sensitized Solar Cells: Effects of Surface Defects and Terminations”, J. Phys. Chem. B 114, 17077-17083 (2010). (PDF)
  135. X. Zhang, Z. Li and G. Lu, “First-Principles Determination of Carrier Mobility in Disordered Semiconducting Polymers”, Phys. Rev. B 82, 205210 (2010). (PDF)
  136. Y. Zhao, C.Y. Wang, Q. Peng and G. Lu, “Error Analysis and Applications of a General QM/MM Approach”, Computational Materials Science, 50, 714 (2010). (PDF)
  137. X. Zhang, Q. Peng and G. Lu, “Self-Consistent Embedding QM/MM Method with Applications to Metals”, Phys. Rev. B 82, 134120 (2010). (PDF)
  138. Q. Peng, X. Zhang, C. Huang, E.A. Carter and G. Lu, “Quantum Mechanical Study of Solid Solution Effect on Dislocation Nucleation During Nano-Indentation”, Modeling Simulation Mater. Sci. Eng. 18, 075003 (2010). (PDF)
  139. Y. Zhao, C.Y. Wang and G. Lu, “Magnetism Driven Dislocation Dissociation, Cross-Slip and Mobility in NiAl”, Phys. Rev. B - Rapid Communications, 82, 060404(R) (2010). (PDF)
  140. Z. Chen, G. Lu, N. Kioussis and N. Ghoniem, “The Crucial Role of Chemistry on Mobile Properties of Dislocation”, Philo. Mag. 90, 3757 (2010). (PDF)
  141. Q. Peng, X. Zhang and G. Lu, “Structure, Mechanical and Thermodynamic Stability of Vacancy Clusters in Cu”, Modeling Simulation Mater. Sci. Eng. 18, 055009 (2010). (PDF)
  142. X. Zhang and G. Lu, “Fast Pipe Diffusion Along Dislocation Stacking Fault Ribbon”, Phys. Rev. B 82, 012101 (2010). (PDF)
  143. H. Chen, R.K. Kalia, E. Kaxiras, G. Lu, A. Nakano, K. Nomura, A.C.T. van Duin, and P. Vashishta, “Amorphization-Induced Intergranular Sulfur Embrittlement in Ni”, Phys. Rev. Lett. 104, 155502 (2010). (PDF)