Publications

Read articles published by participants.

Dr. Gang Lu

  1. 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).
  2. Z. Li, X. Zhang and G. Lu, “Exciton Diffusion in Small Molecule Photovoltaics: Insights From First-Principles Simulations”, J. Phys.: Condens Matt. (2014) in press.
  3. 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).
  4. X. Zhang and G. Lu, "Computational Design of Core/Shell Nanoparticles for Oxygen Reduction Reaction", J. Phys. Chem. Lett. 5, 292-297 (2014).
  5. 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).
  6. Y. Sun, Q. Peng and G. Lu, “Quantum Mechanical Modeling of Hydrogen Assisted Cracking in Aluminum”, Phys. Rev. B 88, 104109 (2013).
  7. 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).
  8. 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).
  9. X. Zhang, G. Lu and W. A. Curtin, “Multiscale Quantum/Atomistic Coupling Using Constrained Density Functional Theory”, Phys. Rev. B 87, 054113 (2013).
  10. 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).
  11. 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).
  12. 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).
  13. 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).
  14. 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).
  15. 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).
  16. X. Zhang, Z. Li and G. Lu, “First-Principles Simulations of Exciton Diffusion in Organic Semiconductors”, Phys. Rev. B 84, 235208 (2011).
  17. C. Jin, Y. Xiang and G. Lu, “Dislocation Cross-Slip Mechanisms in Aluminum”, Philo. Mag. 91 (32) 4109-4125 (2011).
  18. 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).
  19. Y. Zhao and G. Lu, “QM/MM Study of Dislocation–Hydrogen/Helium Interactions in α-Fe”, Modeling Simulation Mater. Sci. Eng. 19, 065004 (2011).
  20. 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).
  21. Z. Li, X. Zhang and G. Lu, “Electron Structure and Dynamics at Poly(3-hexylthiophene)/Fullerene Photovoltaic Heterojunctions”, Appl. Phys. Lett. 98, 083303 (2011).
  22. 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).
  23. 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).
  24. X. Zhang, Z. Li and G. Lu, “First-Principles Determination of Carrier Mobility in Disordered Semiconducting Polymers”, Phys. Rev. B 82, 205210 (2010).
  25. 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).
  26. X. Zhang, Q. Peng and G. Lu, “Self-Consistent Embedding QM/MM Method with Applications to Metals”, Phys. Rev. B 82, 134120 (2010).
  27. 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).
  28. 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).
  29. Z. Chen, G. Lu, N. Kioussis and N. Ghoniem, “The Crucial Role of Chemistry on Mobile Properties of Dislocation”, Philo. Mag. 90, 3757 (2010).
  30. 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).
  31. X. Zhang and G. Lu, “Fast Pipe Diffusion Along Dislocation Stacking Fault Ribbon”, Phys. Rev. B 82, 012101 (2010).
  32. 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).