Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems Q Zheng, W Chu, C Zhao, L Zhang, H Guo, Y Wang, X Jiang, J Zhao Wiley Interdisciplinary Reviews: Computational Molecular Science 9 (6), e1411, 2019 | 227 | 2019 |
Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination W Chu, Q Zheng, OV Prezhdo, J Zhao, WA Saidi Science advances 6 (7), eaaw7453, 2020 | 215 | 2020 |
Soft Lattice and Defect Covalency Rationalize Tolerance of β‐CsPbI3 Perovskite Solar Cells to Native Defects W Chu, WA Saidi, J Zhao, OV Prezhdo Angewandte Chemie International Edition 59 (16), 6435-6441, 2020 | 175 | 2020 |
Ultrafast Dynamics of Photongenerated Holes at a CH3OH/TiO2 Rutile Interface W Chu, WA Saidi, Q Zheng, Y Xie, Z Lan, OV Prezhdo, H Petek, J Zhao Journal of the American Chemical Society 138 (41), 13740-13749, 2016 | 125 | 2016 |
CO2 Photoreduction on Metal Oxide Surface Is Driven by Transient Capture of Hot Electrons: Ab Initio Quantum Dynamics Simulation W Chu, Q Zheng, OV Prezhdo, J Zhao Journal of the American Chemical Society 142 (6), 3214-3221, 2020 | 76 | 2020 |
Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials W Chu, Q Zheng, AV Akimov, J Zhao, WA Saidi, OV Prezhdo The Journal of Physical Chemistry Letters 11 (23), 10073-10080, 2020 | 72 | 2020 |
Suppression of Electron–Hole Recombination by Intrinsic Defects in 2D Monoelemental Material L Zhang, W Chu, Q Zheng, AV Benderskii, OV Prezhdo, J Zhao The journal of physical chemistry letters 10 (20), 6151-6158, 2019 | 70 | 2019 |
Protecting hot carriers by tuning hybrid perovskite structures with alkali cations T Wang, L Jin, J Hidalgo, W Chu, JM Snaider, S Deng, T Zhu, B Lai, ... Science advances 6 (43), eabb1336, 2020 | 67 | 2020 |
Structural Deformation Controls Charge Losses in MAPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics G Zhou, W Chu, OV Prezhdo ACS Energy Letters 5 (6), 1930-1938, 2020 | 61 | 2020 |
Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning W Chu, WA Saidi, OV Prezhdo ACS nano 14 (8), 10608-10615, 2020 | 56 | 2020 |
Tuning the Carrier Lifetime in Black Phosphorene through Family Atom Doping H Guo, W Chu, Q Zheng, J Zhao The Journal of Physical Chemistry Letters 11 (12), 4662-4667, 2020 | 50 | 2020 |
Long-lived modulation of plasmonic absorption by ballistic thermal injection JA Tomko, EL Runnerstrom, YS Wang, W Chu, JR Nolen, DH Olson, ... Nature nanotechnology 16 (1), 47-51, 2021 | 48 | 2021 |
Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials W Chu, OV Prezhdo The Journal of Physical Chemistry Letters 12 (12), 3082-3089, 2021 | 46 | 2021 |
Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides L Zhang, W Chu, C Zhao, Q Zheng, OV Prezhdo, J Zhao The Journal of Physical Chemistry Letters 12 (9), 2191-2198, 2021 | 43 | 2021 |
Strong Modulation of Band Gap, Carrier Mobility and Lifetime in Two-Dimensional Black Phosphorene through Acoustic Phonon Excitation H Guo, W Chu, OV Prezhdo, Q Zheng, J Zhao The Journal of Physical Chemistry Letters 12 (16), 3960-3967, 2021 | 36 | 2021 |
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 | 33 | 2021 |
Common Defects Accelerate Charge Carrier Recombination in CsSnI3 without Creating Mid-Gap States Y Wu, W Chu, AS Vasenko, OV Prezhdo The Journal of Physical Chemistry Letters 12 (36), 8699-8705, 2021 | 31 | 2021 |
Dependence between Structural and Electronic Properties of CsPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics SM Mangan, G Zhou, W Chu, OV Prezhdo The Journal of Physical Chemistry Letters 12 (35), 8672-8678, 2021 | 29 | 2021 |
Ultrafast charge transfer coupled to quantum proton motion at molecule/metal oxide interface W Chu, S Tan, Q Zheng, W Fang, Y Feng, OV Prezhdo, B Wang, XZ Li, ... Science Advances 8 (24), eabo2675, 2022 | 25 | 2022 |
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 | 23 | 2022 |