| First-principles simulations of exciton diffusion in organic semiconductors X Zhang, Z Li, G Lu Physical Review B 84 (23), 235208, 2011 | 73 | 2011 |
| Charge Separation and Exciton Dynamics at Polymer/ZnO Interface from First-Principles Simulations G Wu, Z Li, X Zhang, G Lu The Journal of Physical Chemistry Letters 5 (15), 2649-2656, 2014 | 62 | 2014 |
| Dipole-Assisted Charge Separation in Organic–Inorganic Hybrid Photovoltaic Heterojunctions: Insight from First-Principles Simulations Z Li, X Zhang, G Lu The Journal of Physical Chemistry C 116 (18), 9845-9851, 2012 | 34 | 2012 |
| A non-self-consistent range-separated time-dependent density functional approach for large-scale simulations X Zhang, Z Li, G Lu Journal of Physics: Condensed Matter 24 (20), 205801, 2012 | 30 | 2012 |
| Electron Dynamics in Dye-Sensitized Solar Cells: Effects of Surface Terminations and Defects Z Li, X Zhang, G Lu Journal Of Physical Chemistry B 114 (51), 17077-17083, 2010 | 30 | 2010 |
| First-principles determination of charge carrier mobility in disordered semiconducting polymers X Zhang, Z Li, G Lu Physical Review B 82 (20), 205210, 2010 | 29 | 2010 |
| Hole Transport in Diketopyrrolopyrrole (DPP) Small Molecules: A Joint Theoretical and Experimental Study Z Li, X Zhang, Y Zhang, CF Woellner, M Kuik, J Liu, TQ Nguyen, G Lu The Journal of Physical Chemistry C 117 (13), 6730-6740, 2013 | 24 | 2013 |
| First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption Z Li, CY Wang, SH Ke, W Yang The European Physical Journal B-Condensed Matter and Complex Systems 69 (3 …, 2009 | 20 | 2009 |
| Electron structure and dynamics at poly (3-hexylthiophene)/fullerene photovoltaic heterojunctions Z Li, X Zhang, G Lu Applied Physics Letters 98 (8), 083303, 2011 | 18 | 2011 |
| Exciton diffusion in disordered small molecules for organic photovoltaics: insights from first-principles simulations. Z Li, X Zhang, G Lu Journal of physics. Condensed matter: an Institute of Physics journal 26 (18 …, 2014 | 17 | 2014 |
| Charge carrier mobility in a two-phase disordered organic system in the low-carrier concentration regime CF Woellner, Z Li, JA Freire, G Lu, TQ Nguyen Physical Review B 88 (12), 125311, 2013 | 14 | 2013 |
| First-principles study of field emission properties of gas adsorption on the carbon nanotubes Z Li, CY Wang Chemical physics 330 (3), 417-422, 2006 | 13 | 2006 |
| Understanding molecular structure dependence of exciton diffusion in conjugated small molecules Z Li, X Zhang, CF Woellner, G Lu Applied Physics Letters 104 (14), 143303, 2014 | 11 | 2014 |
| First-Principles Study of Electron Mobility in Cationic and Anionic Conjugated Polyelectrolytes Z Li, X Zhang, G Lu, TQ Nguyen The Journal of Physical Chemistry C 116 (1), 1205-1210, 2011 | 7 | 2011 |
| A Fortran program for calculating electron or hole mobility in disordered semiconductors from first-principles Z Li, X Zhang, G Lu Computer Physics Communications 182 (12), 2632-2637, 2011 | 6 | 2011 |
| Transport properties of an armchair carbon nanotube with a double vacancy under stretching Z Li, CY Wang, X Zhang, SH Ke, W Yang Journal of Physics: Condensed Matter 20 (34), 345225, 2008 | 5 | 2008 |
| First-principles study for transport properties of armchair carbon nanotubes with a double vacancy under strain Z Li, CY Wang, X Zhang, SH Ke, W Yang Journal of Applied Physics 103 (11), 113714, 2008 | 5 | 2008 |
