Publications by authors named "Oleg Prezhdo"

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Co-passivation of Buried Interfaces in Perovskite Solar Cells with Sulfonate and Amine Salts.
Biniyam Zemene Taye, Zhuoneng Bi, Alexander V Zhilenkov, Shuguang Cao, Shizi Luo, Oleg V Prezhdo

J Phys Chem Lett· January 2026

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Exohedral Complexes of Lanthanide Atoms with the C Fullerene Cage: Hexagonal versus Pentagonal Ring Coordination.
Vladimir A Basiuk, Oleg V Prezhdo, Elena V Basiuk

J Phys Chem Lett· December 2025

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Ab Initio Nonadiabatic Molecular Dynamics in Weakly Coupled Nanosystems.
Wei Li, Pingzhi Zhang, Deyang Kong, Lingjun Zhou, Elizabeth Stippell, Oleg V Prezhdo

J Chem Theory Comput· December 2025

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Compression-Induced Lattice Tilting Quenches Ion Migration at Metal Halide Perovskite Grain Boundaries: A Machine Learning Molecular Dynamics Study.
Mikhail R Samatov, Dongyu Liu, Emir S Amirov, Maria A Bubnova, Andrey E Abrameshin, Oleg V Prezhdo

J Phys Chem Lett· December 2025

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Hydrogen Disproportionation Reduces the Bandgap and Prolongs the Carrier Lifetime in CsAgBiBr: Quantum Dynamics Analysis.
Emir S Amirov, Dongyu Liu, Mikhail R Samatov, Dmitrii A Abrameshin, Andrey E Abrameshin, Oleg V Prezhdo

J Phys Chem Lett· December 2025

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HO Deprotonation Promotes Hole Transfer at the Anatase TiO(001)/Water Interface: First-Principles Molecular Dynamics.
Fengshuang Han, Xiao Chen, Kang Chen, Wanli Ma, Shriya Gumber, Oleg V Prezhdo

J Phys Chem Lett· November 2025

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Dual-Defect Donor-Acceptor Pairing in Metal Oxide Semiconductors for Enhanced CO Photoreduction.
Qiang Li, Caiwen Lu, Jonathan D Karin, Yehui Zhang, Chongyi Ling, Oleg V Prezhdo

Nano Lett· November 2025

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Complementary Molecular Passivation of Multiple Surface Defects for Efficient and Stable Inverted Perovskite Solar Cells.
Yupeng Zheng, Tongjun Zheng, Shizi Luo, Haider A Tauqeer, Yuling Zhuo, Oleg V Prezhdo

Small· October 2025

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Design of Transition Metal-Intercalated Carbon-Nitrogen-Boron Catalysts and Application to Electrocatalytic Carbon Monoxide Reduction.
Zhou Zheng, Yuxiang Min, Dewei Zhang, Xinshu Zhou, Shriya Gumber, Oleg V Prezhdo

J Phys Chem Lett· October 2025

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Semiclassical Multistate Quantum Dynamics Using Thermalized Gaussian Wavepacket.
Yoosang Son, Yeseong Choi, Oleg V Prezhdo, Hyungjun Kim

J Chem Theory Comput· October 2025

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Native Folding Stability of the Main Protease of Coronavirus SARS-CoV-2 on a Gold Surface.
Alexander Kyrychenko, Mykyta V Prud, Kateryna O Lohachova, Oleg V Prezhdo, Oleg N Kalugin

J Phys Chem Lett· October 2025

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Interstitial Iodine Induced Deep-Trap-Pinning Suppresses Self-Healing at the TiO/Perovskite Interface.
Kai-Ping Wang, Hui Liang, Xi-Meng Tang, Bo Wen, Chuan-Jia Tong, Oleg V Prezhdo

J Phys Chem Lett· September 2025

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Atomistic Mechanism of Defect Self-Passivation in Metal Halide Perovskites.
Pingzhi Zhang, Elizabeth Stippell, Yanhong Chen, Xiangjiao Du, Zhufeng Hou, Oleg V Prezhdo

Nano Lett· September 2025

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Electrostatic Self-Assembly-Driven Heterojunction of Cubic CeO/g-CN Nanosheets for Efficient Photocatalytic Hydrogen Evolution and Photoelectrocatalytic Water Splitting: A Hybrid Experimental and Theoretical Study.
Abinash Das, Shriya Gumber, Nitai C Maji, Shashi B Mishra, Preethi M, Oleg V Prezhdo

ACS Appl Mater Interfaces· August 2025

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Anisotropic Exciton-Polariton Relaxation and Phonon Bottleneck in Microcavity-Confined Metal Halide Perovskites: Ab Initio Quantum Dynamics.
Xuhui Xu, Xu Han, Elizabeth Stippell, Wei-Hai Fang, Oleg V Prezhdo

Nano Lett· August 2025

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Basis-Discretized Surface Hopping for Auger Processes.
Xuhui Xu, Shriya Gumber, Oleg V Prezhdo, Run Long

J Chem Theory Comput· July 2025

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Passivation of Hydrogen Interstitials in Metal Halide Perovskites: A Time-Domain Ab Initio Study.
Xinbo Ma, Zihang Liu, Wei-Hai Fang, Run Long, Oleg V Prezhdo

J Am Chem Soc· July 2025

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Picosecond Valley Manipulation in Two-Dimensional InSe via Ferroelectric Switching.
Zhaorui Xia, Oleg V Prezhdo, Wenguang Zhu, Jin Zhao, Qijing Zheng

Nano Lett· June 2025

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Computational Screening of Ligands for Enhanced Interactions between Lead Halide Perovskite Quantum Dots.
Elizabeth Stippell, Carlos Mora Perez, Nicholas Favate, Libai Huang, Christina W Li, Oleg V Prezhdo

J Phys Chem Lett· June 2025

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Hard-Soft Acid-Base Theory Explains Photoexcited Carrier Dynamics in Porphyrin/CNT Nanohybrids: Time-Domain Atomistic Analysis.
Uttam Chowdhury, Shrabanti Mondal, Subhajit Dey, Md Habib, Ritabrata Sarkar, Oleg Prezhdo

J Am Chem Soc· June 2025

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Photocatalysis at the Molecule/Metal Oxide Interface Is Driven by Asymmetric Photocarrier Transfer: Ab Initio Quantum Dynamics Simulation.
Siyi Wu, Jianzheng Ma, Changwei Zhang, Oleg V Prezhdo, Jin Zhao

J Am Chem Soc· June 2025

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Interplay of Ultrafast Electron-Phonon and Electron-Electron Scattering in TiCT MXenes: Ab Initio Quantum Dynamics.
Shiying Shen, Haoran Lu, Shriya Gumber, Oleg V Prezhdo, Run Long

Nano Lett· May 2025

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Highly Oriented Nitrogen-Doped Flower-like ZnO Nanostructures for Boosting Photocatalytic and Photoelectrochemical Performance: A Combined Experimental and DFT Study.
Riu Riu Wary, Abinash Das, Emir S Amirov, Dongyu Liu, Shriya Gumber, Oleg V Prezhdo

J Phys Chem Lett· May 2025

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High-Pressure Phase Transition of Metastable Wurtzite-Like CuInSe Nanocrystals.
Shinhyo Bang, Juejing Liu, Bipeng Wang, Carlos Mora Perez, Ting-Ran Liu, Oleg V Prezhdo

Chem Mater· April 2025

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Design of Twisted Two-Dimensional Heterostructures and Performance Regulation Descriptor for Electrocatalytic Ammonia Production from Nitric Oxide.
Xingxing Wen, Oleg V Prezhdo, Lai Xu

J Am Chem Soc· April 2025

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