| Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS2 but by Different Mechanisms: Time-Domain Ab Initio Analysis L Li, R Long, T Bertolini, OV Prezhdo Nano letters 17 (12), 7962-7967, 2017 | 149 | 2017 |
| Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics Z Zhou, J Liu, R Long, L Li, L Guo, OV Prezhdo Journal of the American Chemical Society 139 (19), 6707-6717, 2017 | 140 | 2017 |
| Control of charge recombination in perovskites by oxidation state of halide vacancy W Li, YY Sun, L Li, Z Zhou, J Tang, OV Prezhdo Journal of the American Chemical Society 140 (46), 15753-15763, 2018 | 136 | 2018 |
| Charge Separation and Recombination in Two-Dimensional MoS2/WS2: Time-Domain ab Initio Modeling L Li, R Long, OV Prezhdo Chemistry of Materials 29 (6), 2466-2473, 2017 | 128 | 2017 |
| Why Chemical Vapor Deposition Grown MoS2 Samples Outperform Physical Vapor Deposition Samples: Time-Domain ab Initio Analysis L Li, R Long, OV Prezhdo Nano letters 18 (6), 4008-4014, 2018 | 100 | 2018 |
| Synergy between ion migration and charge carrier recombination in metal-halide perovskites CJ Tong, L Li, LM Liu, OV Prezhdo Journal of the American Chemical Society 142 (6), 3060-3068, 2020 | 97 | 2020 |
| Long Carrier Lifetimes in PbI2-Rich Perovskites Rationalized by Ab Initio Nonadiabatic Molecular Dynamics CJ Tong, L Li, LM Liu, OV Prezhdo ACS Energy Letters 3 (8), 1868-1874, 2018 | 59 | 2018 |
| Phonon-suppressed auger scattering of charge carriers in defective two-dimensional transition metal dichalcogenides L Li, MF Lin, X Zhang, A Britz, A Krishnamoorthy, R Ma, RK Kalia, ... Nano Letters 19 (9), 6078-6086, 2019 | 48 | 2019 |
| Weak Donor–Acceptor Interaction and Interface Polarization Define Photoexcitation Dynamics in the MoS2/TiO2 Composite: Time-Domain Ab Initio Simulation Y Wei, L Li, W Fang, R Long, OV Prezhdo Nano Letters 17 (7), 4038-4046, 2017 | 46 | 2017 |
| Size and Shape Effects on Charge Recombination Dynamics of TiO2 Nanoclusters Y Nam, L Li, JY Lee, OV Prezhdo The Journal of Physical Chemistry C 122 (9), 5201-5208, 2018 | 45 | 2018 |
| Strong Influence of Oxygen Vacancy Location on Charge Carrier Losses in Reduced TiO2 Nanoparticles Y Nam, L Li, JY Lee, OV Prezhdo The journal of physical chemistry letters 10 (11), 2676-2683, 2019 | 37 | 2019 |
| Strong influence of Ti adhesion layer on electron–phonon relaxation in thin gold films: Ab initio nonadiabatic molecular dynamics X Zhou, J Jankowska, L Li, A Giri, PE Hopkins, OV Prezhdo ACS applied materials & interfaces 9 (49), 43343-43351, 2017 | 30 | 2017 |
| Temperature dependence of electron–phonon interactions in gold films rationalized by time-domain ab initio analysis X Zhou, L Li, H Dong, A Giri, PE Hopkins, OV Prezhdo The Journal of Physical Chemistry C 121 (32), 17488-17497, 2017 | 27 | 2017 |
| First-principles determination of the ultrahigh electrical and thermal conductivity in free-electron metals via pressure tuning the electron-phonon coupling factor A Giri, JT Gaskins, L Li, YS Wang, OV Prezhdo, PE Hopkins Physical Review B 99 (16), 165139, 2019 | 20 | 2019 |
| Molecular photophysics under shock compression: ab initio nonadiabatic molecular dynamics of rhodamine dye X Zhou, L Li, DD Dlott, OV Prezhdo The Journal of Physical Chemistry C 122 (25), 13600-13607, 2018 | 7 | 2018 |
