| Interpolating nonadiabatic molecular dynamics Hamiltonian with artificial neural networks B Wang, W Chu, A Tkatchenko, OV Prezhdo The Journal of Physical Chemistry Letters 12 (26), 6070-6077, 2021 | 40 | 2021 |
| Electron-volt fluctuation of defect levels in metal halide perovskites on a 100 ps time scale B Wang, W Chu, Y Wu, D Casanova, WA Saidi, OV Prezhdo The Journal of Physical Chemistry Letters 13 (25), 5946-5952, 2022 | 36 | 2022 |
| Fluctuations at Metal Halide Perovskite Grain Boundaries Create Transient Trap States: Machine Learning Assisted Ab Initio Analysis Y Wu, D Liu, W Chu, B Wang, AS Vasenko, OV Prezhdo ACS Applied Materials & Interfaces 14 (50), 55753-55761, 2022 | 33 | 2022 |
| Halide vacancies create no charge traps on lead halide perovskite surfaces but can generate deep traps in the bulk J Ran, B Wang, Y Wu, D Liu, C Mora Perez, AS Vasenko, OV Prezhdo The Journal of Physical Chemistry Letters 14 (26), 6028-6036, 2023 | 26 | 2023 |
| Significance of the chemical environment of an element in nonadiabatic molecular dynamics: Feature selection and dimensionality reduction with machine learning WB How, B Wang, W Chu, A Tkatchenko, OV Prezhdo The Journal of Physical Chemistry Letters 12 (50), 12026-12032, 2021 | 24 | 2021 |
| Interpolating nonadiabatic molecular dynamics hamiltonian with inverse fast fourier transform B Wang, W Chu, OV Prezhdo The journal of physical chemistry letters 13 (1), 331-338, 2022 | 13 | 2022 |
| Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning D Liu, B Wang, Y Wu, AS Vasenko, OV Prezhdo Proceedings of the National Academy of Sciences 121 (36), e2403497121, 2024 | 11 | 2024 |
| Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Bidirectional Long Short-Term Memory Networks B Wang, L Winkler, Y Wu, KR Müller, HE Sauceda, OV Prezhdo The Journal of Physical Chemistry Letters 14 (31), 7092-7099, 2023 | 8 | 2023 |
| Dimensionality reduction in machine learning for nonadiabatic molecular dynamics: Effectiveness of elemental sublattices in lead halide perovskites WB How, B Wang, W Chu, SM Kovalenko, A Tkatchenko, OV Prezhdo The Journal of Chemical Physics 156 (5), 2022 | 8 | 2022 |
| Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted ab initio quantum dynamics S Agrawal, B Wang, Y Wu, D Casanova, OV Prezhdo Nanoscale 16 (18), 8986-8995, 2024 | 7 | 2024 |
| Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics B Wang, Y Wu, D Liu, AS Vasenko, D Casanova, OV Prezhdo The Journal of Physical Chemistry Letters 14 (37), 8289-8295, 2023 | 7 | 2023 |
| Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states D Liu, B Wang, AS Vasenko, OV Prezhdo The Journal of Chemical Physics 161 (6), 2024 | 6 | 2024 |
| Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics B Wang, W Chu, Y Wu, WA Saidi, OV Prezhdo npj Computational Materials 11 (1), 11, 2025 | 1 | 2025 |
| Band Gap Narrowing in Lead-Halide Perovskites by Dynamic Defect Self-Doping for Enhanced Light Absorption and Energy Upconversion Y Shi, W Chu, L Zhang, B Wang, WA Saidi, J Zhao, OV Prezhdo Chemistry of Materials, 2025 | 1 | 2025 |
| Point defects at grain boundaries can create structural instabilities and persistent deep traps in metal halide perovskites Y Wu, D Liu, W Chu, B Wang, AS Vasenko, OV Prezhdo Nanoscale 17 (4), 2224-2234, 2025 | 1 | 2025 |
| Strong dependence of point defect properties in metal halide perovskites on description of van der Waals interaction L Deng, J Ran, B Wang, A Boziki, A Tkatchenko, J Jiang, OV Prezhdo The Journal of Physical Chemistry Letters 15 (42), 10465-10472, 2024 | 1 | 2024 |
| Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices B Wang, D Liu, Y Wu, AS Vasenko, OV Prezhdo The Journal of Physical Chemistry Letters 15 (41), 10384-10391, 2024 | 1 | 2024 |
| Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics Y Wu, W Chu, B Wang, OV Prezhdo Journal of the American Chemical Society, 2025 | | 2025 |
| Long-Range Charge Transport Facilitated by Electron Delocalization in MoS2 and Carbon Nanotube Heterostructures DD Blach, DB Sulas-Kern, B Wang, R Long, Q Ma, OV Prezhdo, ... ACS nano, 2025 | | 2025 |
| Suppressing Polaronic Defect–Photocarrier Interaction in Halide Perovskites by Pre-distorting Its Lattice G Alkhalifah, B Wang, OV Prezhdo, WL Chan Journal of the American Chemical Society, 2025 | | 2025 |
Oleg PrezhdoProfessor of Chemistry, and Physics and Astronomy, University of Southern CaliforniaAdresse e-mail validée de usc.edu
