Efficient Neutral Nitrate-to-Ammonia Electrosynthesis Using Synergistic Ru-Based Nanoalloys on Nitrogen-Doped Carbon L Huang, P Zhang, X Ge, B Wang, J Yuan, W Li, J Zhang, B Zhang, ... Nano-Micro Letters 18 (1), 66 , 2026 2026 Citations: 15
Tuning Out-of-Plane Charge Transport via Spacer-Cation Positional Isomerism in 2D Layered Perovskites J Ma, Y Chen, F Li, P Zhang, W Wei, W Li The Journal of Physical Chemistry Letters , 2026 2026
Dimerization of Organic Cations Triggered by Self-Interstitials Enhances the Stability and Carrier Lifetime of FAPbI 3 Perovskites P Zhang, Q Zhang, D Lei, R Jia, OV Prezhdo, W Li Nano Letters 26 (10), 3615-3623 , 2026 2026 Citations: 1
Control of Defect-Mediated Charge Recombination in Kesterite Absorbers through Oxygen–Sodium Interplay P Zhang, W Wei, C Rong, W Li The Journal of Physical Chemistry Letters 17 (10), 3049-3057 , 2026 2026
Naphthalene‐Based Passivators for Efficient Perovskite Solar Cells: Synergistic Defect Passivation and Charge Extraction via Combined Theoretical and Experimental Study X Jiang, Z Yang, H Deng, X Chen, F Wu, R He, W Li, X Liu Small Methods, e02278 , 2026 2026
Ab Initio Nonadiabatic Molecular Dynamics in Weakly Coupled Nanosystems W Li, P Zhang, D Kong, L Zhou, E Stippell, D Beljonne, OV Prezhdo Journal of Chemical Theory and Computation 21 (24), 12453-12465 , 2025 2025 Citations: 4
Nonradiative Dynamics of [Au 25 (SCH 3 ) 18 ] − Nanoclusters: Many-Body versus Single-Particle Excited State Dynamics J Xie, W Li, Y Pei The Journal of Physical Chemistry Letters 16 (43), 11259-11266 , 2025 2025 Citations: 4
Atomistic Mechanism of Defect Self-Passivation in Metal Halide Perovskites P Zhang, E Stippell, Y Chen, X Du, Z Hou, OV Prezhdo, W Li Nano Letters 25 (38), 14140-14146 , 2025 2025 Citations: 5
Unveiling the influence of additive acidity on the long-term stability of perovskite solar cells B Sun, P Zhang, D Zhang, W Chu, Y Guo, X Luo, W Li, B Xu ACS Materials Letters 7 (1), 265-274 , 2024 2024 Citations: 9
Enhancing interlayer charge transport of two-dimensional perovskites by structural stabilization via fluorine substitution E Stippell, W Li, C Quarti, D Beljonne, OV Prezhdo ACS Applied Materials & Interfaces 17 (1), 2032-2040 , 2024 2024 Citations: 11
Mitigating Band Tailing in Kesterite Solar Absorbers: Ab Initio Quantum Dynamics P Zhang, E Stippell, Z Hou, OV Prezhdo, W Li Journal of the American Chemical Society 146 (46), 32147-32157 , 2024 2024 Citations: 22
Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene Q Zhang, X Shao, W Li, W Mi, M Pavanello, AV Akimov Journal of Physics: Condensed Matter 36 (38), 385901 , 2024 2024 Citations: 10
Elucidating the Non-Covalent Interactions that Trigger Interdigitation in Lead-Halide Layered Hybrid Perovskites A Maufort, J Cerdá, K Van Hecke, D Deduytsche, A Verding, B Ruttens, ... Inorganic Chemistry 63 (12), 5568-5579 , 2024 2024 Citations: 4
Reducing hot carrier cooling rate in metal halide perovskites through lead vacancies: time-domain ab initio analysis J Hu, N Li, J Xie, Y Pei, OV Prezhdo, W Li Inorganic Chemistry Frontiers 11 (13), 3950-3960 , 2024 2024 Citations: 9
Quasi 3D electronic structures of Dion–Jacobson layered perovskites with exceptional short interlayer distances M Maniadi, N Mercier, A Skorokhod, MBH Salah, P Bidaud, P Hudhomme, ... Journal of Materials Chemistry C 12 (3), 1061-1068 , 2024 2024 Citations: 4
Interlayer Charge Transport in 2D Lead Halide Perovskites from First Principles W Li, S Giannini, C Quarti, Z Hou, OV Prezhdo, D Beljonne Journal of Chemical Theory and Computation 19 (24), 9403-9415 , 2023 2023 Citations: 16
Ab initio quantum dynamics of plasmonic charge carriers W Li, T Xue, C Mora-Perez, OV Prezhdo Trends in Chemistry 5 (8), 634-645 , 2023 2023 Citations: 16
MoSe 2/C 60 heterojunction may be efficient for photovoltaic applications: time-domain ab initio analysis of interfacial charge separation and recombination dynamics P Zhang, T Xue, Z Wang, W Wei, X Xie, R Jia, W Li Inorganic Chemistry Frontiers 10 (24), 7238-7250 , 2023 2023 Citations: 6
Beneficial effects of tensile strain on charge carrier lifetime in metal halide perovskites containing halogen vacancies Z Wang, P Zhang, W Wei, W Li Journal of Materials Chemistry C 11 (41), 14097-14107 , 2023 2023 Citations: 9
Mixed Sulfur/Selenium Anions Weaken Electron-Vibrational Interaction in Cu 2 ZnSn(S,Se) 4 Photoabsorber P Zhang, B Chang, T Xue, RX Ding, CJ Tong, Z Hou, W Li The Journal of Physical Chemistry Letters 14 (1), 107-115 , 2022 2022 Citations: 5
MOST CITED SCHOLAR PUBLICATIONS
Atomic modulation of FeCo–nitrogen–carbon bifunctional oxygen electrodes for rechargeable and flexible all‐solid‐state zinc–air battery CY Su, H Cheng, W Li, ZQ Liu, N Li, Z Hou, FQ Bai, HX Zhang, TY Ma Advanced Energy Materials 7 (13), 1602420 , 2017 2017 Citations: 909
Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study W Li, J Liu, FQ Bai, HX Zhang, OV Prezhdo ACS Energy Letters 2 (6), 1270-1278 , 2017 2017 Citations: 216
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 2018 Citations: 186
Grain‐boundary‐induced drastic sensing performance enhancement of polycrystalline‐microwire printed gas sensors L Wang, S Chen, W Li, K Wang, Z Lou, G Shen Advanced Materials 31 (4), 1804583 , 2019 2019 Citations: 174
Spin–orbit interactions greatly accelerate nonradiative dynamics in lead halide perovskites W Li, L Zhou, OV Prezhdo, AV Akimov ACS Energy Letters 3 (9), 2159-2166 , 2018 2018 Citations: 147
Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites W Li, Y She, AS Vasenko, OV Prezhdo Nanoscale 13 (23), 10239-10265 , 2021 2021 Citations: 126
Influence of defects on excited-state dynamics in lead halide perovskites: time-domain ab initio studies W Li, R Long, J Tang, OV Prezhdo The journal of physical chemistry letters 10 (13), 3788-3804 , 2019 2019 Citations: 98
Passivating Detrimental DX Centers in CH 3 NH 3 PbI 3 for Reducing Nonradiative Recombination and Elongating Carrier Lifetime J Wang, W Li, WJ Yin Advanced Materials 32 (6), 1906115 , 2020 2020 Citations: 93
Anharmonicity extends carrier lifetimes in lead halide perovskites at elevated temperatures W Li, AS Vasenko, J Tang, OV Prezhdo The Journal of Physical Chemistry Letters 10 (20), 6219-6226 , 2019 2019 Citations: 88
Time-domain ab initio analysis rationalizes the unusual temperature dependence of charge carrier relaxation in lead halide perovskite W Li, J Tang, D Casanova, OV Prezhdo ACS Energy Letters 3 (11), 2713-2720 , 2018 2018 Citations: 87
What Makes Hydroxamate a Promising Anchoring Group in Dye-Sensitized Solar Cells: Insights From Theoretical Investigation? W Li, LGC Rego, FQ Bai, J Wang, R Jia, LM Xie, HX Zhang The Journal of Physical Chemistry Letters 5, 3992-3999 , 2014 2014 Citations: 75
High-selective sensitive NH3 gas sensor: A density functional theory study W Wei, W Li, L Wang Sensors and Actuators B: Chemical 263, 502-507 , 2018 2018 Citations: 67
Theoretical investigation of triphenylamine-based sensitizers with different π-spacers for DSSC W Li, J Wang, J Chen, FQ Bai, HX Zhang Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 118 … , 2014 2014 Citations: 62
Anionic ancillary ligands in cyclometalated Ru (II) complex sensitizers improve photovoltaic efficiency of dye-sensitized solar cells: insights from theoretical investigations TF Lu, W Li, FQ Bai, R Jia, J Chen, HX Zhang Journal of Materials Chemistry A 5 (30), 15567-15577 , 2017 2017 Citations: 59
Promising pyridinium ylide based anchors towards high-efficiency dyes for dye-sensitized solar cells applications: Insights from theoretical investigations TF Lu, W Li, J Chen, J Tang, FQ Bai, HX Zhang Electrochimica Acta 283, 1798-1805 , 2018 2018 Citations: 57
Planar amine-based dye features the rigidified O-bridged dithiophene π-spacer: A potential high-efficiency sensitizer for dye-sensitized solar cells application W Li, FQ Bai, J Chen, J Wang, HX Zhang Journal of Power Sources 275, 207-216 , 2015 2015 Citations: 56
Theoretical investigation and design of high-efficiency dithiafulvenyl-based sensitizers for dye-sensitized solar cells: the impacts of elongating π-spacers and rigidifying … W Li, J Wang, J Chen, FQ Bai, HX Zhang Physical Chemistry Chemical Physics 16 (20), 9458-9468 , 2014 2014 Citations: 54
Atomistic mechanism of passivation of halide vacancies in lead halide perovskites by alkali ions W Li, J Zhan, X Liu, J Tang, WJ Yin, OV Prezhdo Chemistry of Materials 33 (4), 1285-1292 , 2021 2021 Citations: 45
Anti-correlation between band gap and carrier lifetime in lead halide perovskites under compression rationalized by ab initio quantum dynamics W Li, Z Chen, J Tang, OV Prezhdo Chemistry of Materials 32 (11), 4707-4715 , 2020 2020 Citations: 44
Highly-efficient sensitizer with zinc porphyrin as building block: Insights from DFT calculations LJ He, Y Sun, W Li, J Wang, MX Song, HX Zhang Solar Energy 173, 283-290 , 2018 2018 Citations: 44
