| Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer L Li, JMP Martirez, EA Carter ACS Catalysis 10 (21), 12841–12857, 2020 | 98 | 2020 |
| Defect-Mediated Charge-Carrier Trapping and Nonradiative Recombination in WSe2 Monolayers L Li, EA Carter Journal of the American Chemical Society 141 (26), 10451-10461, 2019 | 94 | 2019 |
| Site-selective passivation of defects in NiO solar photocathodes by targeted atomic deposition CJ Flynn, SM McCullough, EB Oh, L Li, CC Mercado, BH Farnum, W Li, ... ACS applied materials & interfaces 8 (7), 4754-4761, 2016 | 88 | 2016 |
| Passivation of Nickel Vacancy Defects in Nickel Oxide Solar Cells by Targeted Atomic Deposition of Boron CJ Flynn, SM McCullough, L Li, CL Donley, Y Kanai, JF Cahoon The Journal of Physical Chemistry C 120 (30), 16568–16576, 2016 | 54 | 2016 |
| Dangling bond-induced graphitization process on the (111) surface of diamond nanoparticles L Li, X Zhao The Journal of chemical physics 134 (4), 2011 | 34 | 2011 |
| Violating the Isolated Pentagon Rule (IPR): Endohedral Non-IPR C98 Cages of Gd2@C98 X Zhao, WY Gao, T Yang, JJ Zheng, LS Li, L He, RJ Cao, S Nagase Inorganic Chemistry 51 (4), 2039-2045, 2012 | 33 | 2012 |
| Antiferromagnetic structures and electronic energy levels at reconstructed NiO (111) surfaces: A DFT+ U study L Li, Y Kanai Physical Review B 91 (23), 235304, 2015 | 31 | 2015 |
| Size dependence and role of decoherence in hot electron relaxation within fluorinated silicon quantum dots: a first-principles study JC Wong, L Li, Y Kanai The Journal of Physical Chemistry C 122 (51), 29526-29536, 2018 | 26 | 2018 |
| Excited electron dynamics at semiconductor–molecule type-II heterojunction interface: first-principles dynamics simulation L Li, Y Kanai The Journal of Physical Chemistry Letters 7 (8), 1495-1500, 2016 | 20 | 2016 |
| Examining the Effect of Exchange-Correlation Approximations in First-Principles Dynamics Simulation of Interfacial Charge Transfer L Li, JC Wong, Y Kanai Journal of Chemical Theory and Computation 13 (6), 2634–2641, 2017 | 19 | 2017 |
| Why and how carbon dioxide conversion to methanol happens on functionalized semiconductor photoelectrodes S Xu, L Li, EA Carter Journal of the American Chemical Society 140 (48), 16749-16757, 2018 | 17 | 2018 |
| Large Gadolinium Nitride Cluster Encapsulated inside a Non‐IPR Carbon Cage: A Theoretical Characterization on Gd3N@C78 T Yang, X Zhao, LS Li, JJ Zheng, WY Gao ChemPhysChem 13 (2), 449-452, 2012 | 15 | 2012 |
| Transformation between different hybridized bonding structures in two-dimensional diamond-based materials L Li, X Zhao The Journal of Physical Chemistry C 115 (45), 22168-22179, 2011 | 14 | 2011 |
| Enabling Aqueous NiO Photocathodes by Passivating Surface Sites That Facilitate Proton-Coupled Charge Transfer AD Taggart, JM Evans, L Li, KJ Lee, JL Dempsey, Y Kanai, JF Cahoon ACS Applied Energy Materials 3 (11), 10702–10713, 2020 | 11 | 2020 |
| First-Principles Modeling of Sodium Ion and Water Intercalation into Titanium Disulfide Interlayers for Water Desalination L Li, S Xu, EA Carter Chemistry of Materials 32 (24), 10678–10687, 2020 | 10 | 2020 |
| Dependence of hot electron transfer on surface coverage and adsorbate species at semiconductor–molecule interfaces L Li, Y Kanai Physical Chemistry Chemical Physics 20 (18), 12986-12991, 2018 | 10 | 2018 |
| Modeling Electron Injection at Semiconductor–Molecule Interfaces using First-Principles Dynamics Simulation: Effects of Nonadiabatic Coupling, Self-energy, and Surface Models L Li, Y Kanai The Journal of Physical Chemistry C 123 (21), 13295-13303, 2019 | 6 | 2019 |
| Modeling time-coincident ultrafast electron transfer and solvation processes at molecule-semiconductor interfaces L Li, PG Giokas, Y Kanai, AM Moran The Journal of Chemical Physics 140 (23), 2014 | 6 | 2014 |
| Characterizing Structure-Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics L Li, MF Calegari Andrade, R Car, A Selloni, EA Carter The Journal of Physical Chemistry C 127 (20), 9750-9758, 2023 | 5 | 2023 |
| Identifying an Alternative Hydride Transfer Pathway for CO2 Reduction on CdTe(111) and CuInS2(112) Surfaces L Li, JMP Martirez, EA Carter Advanced Theory and Simulations 5 (1), 2100413, 2022 | 3 | 2022 |
Emily A. CarterSenior Strategic Advisor for Sustainability Science, PPPL and Gerhard R. Andlinger Professor inVerified email at princeton.edu
