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Oleg V. Prezhdo - Publications

Affiliations: 
1998-2010 University of Washington, Seattle, Seattle, WA 
 2010-2014 University of Rochester, Rochester, NY 
 2014- University of Southern California, Los Angeles, CA, United States 
Area:
Physical Chemistry
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222 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 De A, Mora Perez C, Liang A, Wang K, Dou L, Prezhdo O, Huang L. Tunneling-Driven Marcus-Inverted Triplet Energy Transfer in a Two-Dimensional Perovskite. Journal of the American Chemical Society. PMID 38305175 DOI: 10.1021/jacs.4c00236  0.302
2023 Zheng Z, Shi Y, Zhou JJ, Prezhdo OV, Zheng Q, Zhao J. Ab initio real-time quantum dynamics of charge carriers in momentum space. Nature Computational Science. 3: 532-541. PMID 38177418 DOI: 10.1038/s43588-023-00456-9  0.35
2023 Strandell D, Mora Perez C, Wu Y, Prezhdo OV, Kambhampati P. Excitonic Quantum Coherence in Light Emission from CsPbBr Metal-Halide Perovskite Nanocrystals. Nano Letters. PMID 38113396 DOI: 10.1021/acs.nanolett.3c03180  0.32
2023 Mondal S, Chowdhury U, Dey S, Habib M, Mora Perez C, Frauenheim T, Sarkar R, Pal S, Prezhdo OV. Controlling Charge Carrier Dynamics in Porphyrin Nanorings by Optically Active Templates. The Journal of Physical Chemistry Letters. 14: 11384-11392. PMID 38078872 DOI: 10.1021/acs.jpclett.3c03304  0.319
2023 Strandell D, Wu Y, Mora-Perez C, Prezhdo O, Kambhampati P. Breaking the Condon Approximation for Light Emission from Metal Halide Perovskite Nanocrystals. The Journal of Physical Chemistry Letters. 14: 11281-11285. PMID 38061060 DOI: 10.1021/acs.jpclett.3c02826  0.322
2023 Wang B, Wu Y, Liu D, Vasenko AS, Casanova D, Prezhdo OV. Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics. The Journal of Physical Chemistry Letters. 14: 8289-8295. PMID 37681642 DOI: 10.1021/acs.jpclett.3c02187  0.319
2023 Xu C, Zhou G, Alexeev EM, Cadore AR, Paradisanos I, Ott AK, Soavi G, Tongay S, Cerullo G, Ferrari AC, Prezhdo OV, Loh ZH. Ultrafast Electronic Relaxation Dynamics of Atomically Thin MoS Is Accelerated by Wrinkling. Acs Nano. 17: 16682-16694. PMID 37581747 DOI: 10.1021/acsnano.3c02917  0.335
2023 Ran J, Wang B, Wu Y, Liu D, Mora Perez C, Vasenko AS, Prezhdo OV. Halide Vacancies Create No Charge Traps on Lead Halide Perovskite Surfaces but Can Generate Deep Traps in the Bulk. The Journal of Physical Chemistry Letters. 6028-6036. PMID 37352556 DOI: 10.1021/acs.jpclett.3c01231  0.312
2023 Liu Y, Long R, Fang WH, Prezhdo OV. Nuclear Quantum Effects Prolong Charge Carrier Lifetimes in Hybrid Organic-Inorganic Perovskites. Journal of the American Chemical Society. 145: 14112-14123. PMID 37334567 DOI: 10.1021/jacs.3c04412  0.37
2023 Baker H, Perez CM, Sonnichsen C, Strandell D, Prezhdo OV, Kambhampati P. Breaking Phonon Bottlenecks through Efficient Auger Processes in Perovskite Nanocrystals. Acs Nano. PMID 36796027 DOI: 10.1021/acsnano.2c12220  0.371
2023 Nguyen HL, Do TN, Durmusoglu EG, Izmir M, Sarkar R, Pal S, Prezhdo OV, Demir HV, Tan HS. Measuring the Ultrafast Spectral Diffusion and Vibronic Coupling Dynamics in CdSe Colloidal Quantum Wells using Two-Dimensional Electronic Spectroscopy. Acs Nano. PMID 36706108 DOI: 10.1021/acsnano.2c09606  0.388
2022 Cheng C, Prezhdo OV, Long R, Fang WH. Photolysis versus Photothermolysis of NO on a Semiconductor Surface Revealed by Nonadiabatic Molecular Dynamics. Journal of the American Chemical Society. 145: 476-486. PMID 36541604 DOI: 10.1021/jacs.2c10643  0.321
2022 Lu TF, Agrawal S, Tokina M, Chu W, Hirt D, Hopkins PE, Prezhdo OV. Control of Charge Carrier Relaxation at the Au/WSe Interface by Ti and TiO Adhesion Layers: Ab Initio Quantum Dynamics. Acs Applied Materials & Interfaces. 14: 57197-57205. PMID 36516838 DOI: 10.1021/acsami.2c18793  0.303
2022 Zhao X, Vasenko AS, Prezhdo OV, Long R. Anion Doping Delays Nonradiative Electron-Hole Recombination in Cs-Based All-Inorganic Perovskites: Time Domain ab Initio Analysis. The Journal of Physical Chemistry Letters. 13: 11375-11382. PMID 36454707 DOI: 10.1021/acs.jpclett.2c03072  0.324
2022 Low PJ, Chu W, Nie Z, Bin Mohd Yusof MS, Prezhdo OV, Loh ZH. Observation of a transient intermediate in the ultrafast relaxation dynamics of the excess electron in strong-field-ionized liquid water. Nature Communications. 13: 7300. PMID 36435900 DOI: 10.1038/s41467-022-34981-4  0.339
2022 Lu TF, Gumber S, Tokina MV, Tomko JA, Hopkins PE, Prezhdo OV. Electron-phonon relaxation at the Au/WSe interface is significantly accelerated by a Ti adhesion layer: time-domain analysis. Nanoscale. 14: 10514-10523. PMID 35833340 DOI: 10.1039/d2nr00728b  0.325
2022 Perez CM, Ghosh D, Prezhdo O, Nie W, Tretiak S, Neukirch A. Point Defects in Two-Dimensional Ruddlesden-Popper Perovskites Explored with Ab Initio Calculations. The Journal of Physical Chemistry Letters. 5213-5219. PMID 35670577 DOI: 10.1021/acs.jpclett.2c00575  0.798
2022 Agrawal S, Vasenko AS, Trivedi DJ, Prezhdo OV. Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride. The Journal of Chemical Physics. 156: 094702. PMID 35259894 DOI: 10.1063/5.0079085  0.78
2021 Zhang P, Hou Z, Jiang L, Yang J, Saidi WA, Prezhdo OV, Li W. Weak Anharmonicity Rationalizes the Temperature-Driven Acceleration of Nonradiative Dynamics in CuZnSnS Photoabsorbers. Acs Applied Materials & Interfaces. PMID 34919377 DOI: 10.1021/acsami.1c21526  0.339
2021 Prezhdo OV. Modeling Non-adiabatic Dynamics in Nanoscale and Condensed Matter Systems. Accounts of Chemical Research. PMID 34756013 DOI: 10.1021/acs.accounts.1c00525  0.362
2021 Li W, She Y, Vasenko AS, Prezhdo OV. nonadiabatic molecular dynamics of charge carriers in metal halide perovskites. Nanoscale. PMID 34031683 DOI: 10.1039/d1nr01990b  0.38
2021 Sarkar R, Kar M, Habib M, Zhou G, Frauenheim T, Sarkar P, Pal S, Prezhdo OV. Common Defects Accelerate Charge Separation and Reduce Recombination in CNT/Molecule Composites: Atomistic Quantum Dynamics. Journal of the American Chemical Society. PMID 33896175 DOI: 10.1021/jacs.1c02325  0.339
2021 Guo H, Chu W, Prezhdo OV, Zheng Q, Zhao J. Strong Modulation of Band Gap, Carrier Mobility and Lifetime in Two-Dimensional Black Phosphorene through Acoustic Phonon Excitation. The Journal of Physical Chemistry Letters. 3960-3967. PMID 33872035 DOI: 10.1021/acs.jpclett.1c00747  0.316
2021 Li A, Liu Q, Chu W, Liang W, Prezhdo OV. Why Hybrid Tin-Based Perovskites Simultaneously Improve the Structural Stability and Charge Carriers' Lifetime: Ab Initio Quantum Dynamics. Acs Applied Materials & Interfaces. PMID 33793206 DOI: 10.1021/acsami.1c03145  0.313
2021 Perez CM, Ghosh D, Prezhdo O, Tretiak S, Neukirch AJ. Excited-State Properties of Defected Halide Perovskite Quantum Dots: Insights from Computation. The Journal of Physical Chemistry Letters. 1005-1011. PMID 33470811 DOI: 10.1021/acs.jpclett.0c03317  0.825
2020 Zhou G, Lu G, Prezhdo OV. Modeling Auger Processes with Nonadiabatic Molecular Dynamics. Nano Letters. PMID 33320680 DOI: 10.1021/acs.nanolett.0c04442  0.39
2020 Yang Y, Tokina MV, Fang WH, Long R, Prezhdo OV. Influence of tungsten doping on nonradiative electron-hole recombination in monolayer MoSe with Se vacancies. The Journal of Chemical Physics. 153: 154701. PMID 33092357 DOI: 10.1063/5.0020720  0.355
2020 Shi R, Vasenko AS, Long R, Prezhdo OV. Edge Influence on Charge Carrier Localization and Lifetime in CHNHPbBr Perovskite: Quantum Dynamics Simulation. The Journal of Physical Chemistry Letters. 9100-9109. PMID 33048554 DOI: 10.1021/acs.jpclett.0c02800  0.336
2020 Chu W, Saidi WA, Prezhdo OV. Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Nonadiabatic Molecular Dynamics with Machine Learning. Acs Nano. PMID 32806073 DOI: 10.1021/acsnano.0c04736  0.312
2020 Qiao L, Fang WH, Long R, Prezhdo OV. Photoinduced Dynamics of Charge Carriers in Metal Halide Perovskites from an Atomistic Perspective. The Journal of Physical Chemistry Letters. 7066-7082. PMID 32787332 DOI: 10.1021/Acs.Jpclett.0C01687  0.343
2020 Agrawal S, Lin W, Prezhdo OV, Trivedi DJ. Ab initio quantum dynamics of charge carriers in graphitic carbon nitride nanosheets. The Journal of Chemical Physics. 153: 054701. PMID 32770911 DOI: 10.1063/5.0010628  0.818
2020 Wei Y, Tokina MV, Benderskii AV, Zhou Z, Long R, Prezhdo OV. Quantum dynamics origin of high photocatalytic activity of mixed-phase anatase/rutile TiO. The Journal of Chemical Physics. 153: 044706. PMID 32752673 DOI: 10.1063/5.0014179  0.308
2020 Palato S, Seiler H, Nijjar P, Prezhdo O, Kambhampati P. Atomic fluctuations in electronic materials revealed by dephasing. Proceedings of the National Academy of Sciences of the United States of America. PMID 32409603 DOI: 10.1073/Pnas.1916792117  0.488
2020 Wang YS, Nijjar P, Zhou X, Bondar DI, Prezhdo OV. Combining Lindblad Master Equation and Surface Hopping to Evolve Distributions of Quantum Particles. The Journal of Physical Chemistry. B. PMID 32364740 DOI: 10.1021/acs.jpcb.0c03030  0.338
2020 Chu W, Zheng Q, Prezhdo OV, Zhao J, Saidi WA. Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination. Science Advances. 6: eaaw7453. PMID 32110721 DOI: 10.1126/sciadv.aaw7453  0.308
2019 Li W, Vasenko AS, Tang J, Prezhdo OV. Anharmonicity Extends Carrier Lifetimes in Lead Halide Perovskites at Elevated Temperatures. The Journal of Physical Chemistry Letters. PMID 31556621 DOI: 10.1021/acs.jpclett.9b02553  0.337
2019 Zhang Z, Fang WH, Long R, Prezhdo OV. Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder. Journal of the American Chemical Society. PMID 31525977 DOI: 10.1021/Jacs.9B06046  0.325
2019 Prezhdo OV, Li L, Lin MF, Zhang X, Britz A, Nakano A, Bergmann U, Fritz DM, Hoffmann MC, Vashishta PD, Krishnamoorthy A, Kalia RK, Ajayan PM, Ma R. Phonon-Suppressed Auger Scattering of Charge Carriers in Defective Two-Dimensional Transition Metal Dichalcogenides. Nano Letters. PMID 31434484 DOI: 10.1021/Acs.Nanolett.9B02005  0.302
2019 Ghosh D, Acharya D, Zhou L, Nie W, Prezhdo OV, Tretiak S, Neukirch AJ. Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics. The Journal of Physical Chemistry Letters. PMID 31407911 DOI: 10.1021/Acs.Jpclett.9B02020  0.817
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Prezhdo O, et al. The Periodic Table. The Journal of Physical Chemistry Letters. 10: 4051-4062. PMID 31315403 DOI: 10.1021/acs.jpclett.9b01057  0.465
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Prezhdo O, et al. The Periodic Table. The Journal of Physical Chemistry. A. 123: 5837-5848. PMID 31315402 DOI: 10.1021/Acs.Jpca.9B03461  0.517
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Prezhdo O, et al. The Periodic Table. The Journal of Physical Chemistry. B. 123: 5973-5984. PMID 31315401 DOI: 10.1021/Acs.Jpcb.9B03463  0.517
2019 Li W, Long R, Tang J, Prezhdo OV. Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies. The Journal of Physical Chemistry Letters. 3788-3804. PMID 31244263 DOI: 10.1021/acs.jpclett.9b00641  0.374
2019 Nijjar P, Jankowska J, Prezhdo OV. Ehrenfest and classical path dynamics with decoherence and detailed balance. The Journal of Chemical Physics. 150: 204124. PMID 31153168 DOI: 10.1063/1.5095810  0.342
2019 Sifain AE, Wang L, Tretiak S, Prezhdo OV. Numerical tests of coherence-corrected surface hopping methods using a donor-bridge-acceptor model system. The Journal of Chemical Physics. 150: 194104. PMID 31117794 DOI: 10.1063/1.5092999  0.49
2019 Zhang J, Guan M, Lischner J, Meng S, Prezhdo OV. Coexistence of Different Charge Transfer Mechanisms in the Hot Carrier Dynamics of Hybrid Plasmonic Nanomaterials. Nano Letters. PMID 30995064 DOI: 10.1021/Acs.Nanolett.9B00647  0.307
2019 Scholes GD, Schatz GC, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Zhang J. JPCL: A Dynamic Journal with a Global Reach. The Journal of Physical Chemistry Letters. 10: 113-114. PMID 30985143 DOI: 10.1021/Acs.Jpclett.8B03623  0.434
2019 He J, Fang W, Long R, Prezhdo OV. Superoxide/Peroxide Chemistry Extends Charge Carriers Lifetime but Undermines Chemical Stability of CH3NH3PbI3 Exposed to Oxygen：Time-Domain Ab Initio Analysis. Journal of the American Chemical Society. PMID 30882215 DOI: 10.1021/Jacs.8B13392  0.333
2019 Schatz GC, McCoy AB, Shea J, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Prezhdo O, et al. The JPC Periodic Table The Journal of Physical Chemistry C. 123: 17063-17074. DOI: 10.1021/Acs.Jpcc.9B03462  0.517
2018 Scholes GD, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. Editorial: 2017 in Perspective. The Journal of Physical Chemistry Letters. 9: 138-140. PMID 30985123 DOI: 10.1021/Acs.Jpclett.7B03309  0.345
2018 Li W, Long R, Hou Z, Tang J, Prezhdo OV. Influence of Encapsulated Water on Luminescence Energy, Linewidth, and Lifetime of Carbon Nanotubes: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters. PMID 29969269 DOI: 10.1021/acs.jpclett.8b02049  0.334
2018 Sarkar R, Habib M, Pal S, Prezhdo OV. Ultrafast, asymmetric charge transfer and slow charge recombination in porphyrin/CNT composites demonstrated by time-domain atomistic simulation. Nanoscale. PMID 29946626 DOI: 10.1039/c8nr02544d  0.333
2018 Sifain AE, Bjorgaard JA, Nelson TR, Nebgen BT, White AJ, Gifford BJ, Gao DW, Prezhdo OV, Fernandez-Alberti S, Roitberg AE, Tretiak S. Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software. Journal of Chemical Theory and Computation. PMID 29874465 DOI: 10.1021/Acs.Jctc.8B00103  0.537
2018 Hedley GJ, Quarti C, Harwell J, Prezhdo OV, Beljonne D, Samuel IDW. Hot-Hole Cooling Controls the Initial Ultrafast Relaxation in Methylammonium Lead Iodide Perovskite. Scientific Reports. 8: 8115. PMID 29802309 DOI: 10.1038/S41598-018-26207-9  0.422
2018 He J, Vasenko AS, Long R, Prezhdo OV. Halide Composition Controls Electron-Hole Recombination in Cesium-Lead-Halide Perovskite Quantum Dots: A Time-Domain Ab Initio Study. The Journal of Physical Chemistry Letters. PMID 29595268 DOI: 10.1021/acs.jpclett.8b00446  0.379
2018 Liu L, Fang W, Long R, Prezhdo OV. Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron-Hole Recombination: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters. PMID 29461842 DOI: 10.1021/Acs.Jpclett.8B00177  0.39
2018 Li W, Zhou L, Prezhdo OV, Akimov AV. Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites Acs Energy Letters. 3: 2159-2166. DOI: 10.1021/Acsenergylett.8B01226  0.329
2018 Senanayake RD, Guidez EB, Neukirch AJ, Prezhdo OV, Aikens CM. Theoretical Investigation of Relaxation Dynamics in Au38(SH)24 Thiolate-Protected Gold Nanoclusters The Journal of Physical Chemistry C. 122: 16380-16388. DOI: 10.1021/Acs.Jpcc.8B03595  0.728
2018 Zhang Z, Liu L, Fang W, Long R, Tokina MV, Prezhdo OV. Plasmon-Mediated Electron Injection from Au Nanorods into MoS2: Traditional versus Photoexcitation Mechanism Chem. 4: 1112-1127. DOI: 10.1016/J.Chempr.2018.02.025  0.337
2017 Pal S, Casanova D, Prezhdo OV. Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation. Nano Letters. PMID 29190106 DOI: 10.1021/acs.nanolett.7b03150  0.384
2017 Li L, Long R, Bertolini T, Prezhdo OV. Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS2 but by Different Mechanisms: Time-Domain Ab Initio Analysis. Nano Letters. 17: 7962-7967. PMID 29172545 DOI: 10.1021/acs.nanolett.7b04374  0.316
2017 Scholes GD, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. In the Limelight: Perspective Collections on Perovskites. The Journal of Physical Chemistry Letters. 8: 5688. PMID 29141411 DOI: 10.1021/Acs.Jpclett.7B02970  0.384
2017 Zhou X, Jankowska J, Li L, Giri A, Hopkins PE, Prezhdo OV. Strong Influence of Ti Adhesion Layer on Electron-Phonon Relaxation in Thin Gold Films: Ab Initio Nonadiabatic Molecular Dynamics. Acs Applied Materials & Interfaces. PMID 29135220 DOI: 10.1021/Acsami.7B12535  0.339
2017 Zhang Z, Long R, Tokina MV, Prezhdo OV. Interplay between Localized and Free Charge Carriers Can Explain Hot Fluorescence in the CH3NH3PbBr3 Perovskite: Time-Domain Ab Initio Analysis. Journal of the American Chemical Society. PMID 29117679 DOI: 10.1021/jacs.7b06401  0.344
2017 Scholes GD, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. Perspective Collections in the Limelight. The Journal of Physical Chemistry Letters. 8: 5239. PMID 29046064 DOI: 10.1021/Acs.Jpclett.7B02682  0.358
2017 Scholes GD, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. In the Limelight. The Journal of Physical Chemistry Letters. 8: 3925. PMID 28814084 DOI: 10.1021/Acs.Jpclett.7B02071  0.32
2017 Chistyakov AA, Zvaigzne MA, Nikitenko VR, Tameev AR, Martynov IL, Prezhdo OV. Optoelectronic Properties of Semiconductor Quantum Dot Solids for Photovoltaic Applications. The Journal of Physical Chemistry Letters. PMID 28799772 DOI: 10.1021/acs.jpclett.7b00671  0.319
2017 Wei Y, Li L, Fang WH, Long R, Prezhdo OV. Weak Donor-Acceptor Interaction and Interface Polarization Define Photoexcitation Dynamics in the MoS2/TiO2 Composite: Time-Domain Ab Initio Simulation. Nano Letters. PMID 28586230 DOI: 10.1021/Acs.Nanolett.7B00167  0.363
2017 Zhou Z, Liu J, Long R, Li L, Guo L, Prezhdo OV. Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-Adiabatic Molecular Dynamics. Journal of the American Chemical Society. PMID 28445637 DOI: 10.1021/jacs.7b02121  0.324
2017 Sifain AE, Tadesse LF, Bjorgaard JA, Chavez DE, Prezhdo OV, Scharff RJ, Tretiak S. Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study. The Journal of Chemical Physics. 146: 114308. PMID 28330340 DOI: 10.1063/1.4978579  0.485
2017 Pal S, Nijjar P, Frauenheim T, Prezhdo OV. Atomistic Analysis of Room Temperature Quantum Coherence in Two-Dimensional CdSe Nanostructures. Nano Letters. PMID 28234486 DOI: 10.1021/acs.nanolett.6b05368  0.406
2017 Jankowska J, Prezhdo OV. Ferroelectic Alignment of Organic Cations Inhibits Non-Radiative Electron-Hole Recombination in Hybrid Perovskites: Ab Initio Non-Adiabatic Molecular Dynamics. The Journal of Physical Chemistry Letters. PMID 28146626 DOI: 10.1021/acs.jpclett.7b00008  0.342
2017 Long R, Casanova D, Fang WH, Prezhdo OV. Donor-Acceptor Interaction Determines the Mechanism of Photo-Induced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding. Journal of the American Chemical Society. PMID 28125783 DOI: 10.1021/Jacs.6B09598  0.378
2017 Scholes GD, Bisquert J, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. The JPCL New Year's Editorial. The Journal of Physical Chemistry Letters. 8: 41. PMID 28052678 DOI: 10.1021/Acs.Jpclett.6B02781  0.343
2017 Long R, Fang W, Prezhdo OV. Strong Interaction at the Perovskite/TiO2 Interface Facilitates Ultrafast Photoinduced Charge Separation: A Nonadiabatic Molecular Dynamics Study The Journal of Physical Chemistry C. 121: 3797-3806. DOI: 10.1021/Acs.Jpcc.6B12921  0.348
2017 Long R, Prezhdo OV, Fang W. Nonadiabatic charge dynamics in novel solar cell materials Wiley Interdisciplinary Reviews: Computational Molecular Science. 7: e1305. DOI: 10.1002/Wcms.1305  0.316
2016 Long R, Prezhdo OV. Time-Domain Ab Initio Modeling of Electron-Phonon Relaxation in High-Temperature Cuprate Superconductors. The Journal of Physical Chemistry Letters. PMID 27982592 DOI: 10.1021/acs.jpclett.6b02713  0.351
2016 Chu W, Saidi WA, Zheng Q, Xie Y, Lan Z, Prezhdo OV, Petek H, Zhao J. Ultrafast Dynamics of Photon-Generated Holes at a CH3OH/TiO2 Rutile Interface. Journal of the American Chemical Society. PMID 27656768 DOI: 10.1021/Jacs.6B08725  0.33
2016 Dong S, Pal S, Lian J, Chan Y, Prezhdo OV, Loh ZH. Sub-Picosecond Auger-Mediated Hole Trapping Dynamics in Colloidal CdSe/CdS Core/Shell Nanoplatelets. Acs Nano. PMID 27640430 DOI: 10.1021/Acsnano.6B04210  0.318
2016 Long R, Fang WH, Prezhdo OV. Moderate Humidity Delays Electron-Hole Recombination in Hybrid Organic-Inorganic Perovskites: Time-Domain Ab Initio Simulations Rationalize Experiments. The Journal of Physical Chemistry Letters. PMID 27485025 DOI: 10.1021/Acs.Jpclett.6B01412  0.371
2016 Sifain AE, Wang L, Prezhdo OV. Communication: Proper treatment of classically forbidden electronic transitions significantly improves detailed balance in surface hopping. The Journal of Chemical Physics. 144: 211102. PMID 27276938 DOI: 10.1063/1.4953444  0.307
2016 Wang L, Akimov AV, Prezhdo OV. Recent Progress in Surface Hopping: 2011-2015. The Journal of Physical Chemistry Letters. PMID 27171314 DOI: 10.1021/Acs.Jpclett.6B00710  0.324
2016 Ranasingha O, Wang H, Zobač V, Jelinek P, Panapitiya G, Neukirch AJ, Prezhdo OV, Lewis JP. Slow Relaxation of Surface Plasmon Excitations in Au55: The Key to Efficient Plasmonic Heating in Au/TiO2. The Journal of Physical Chemistry Letters. PMID 27043706 DOI: 10.1021/Acs.Jpclett.6B00283  0.657
2016 Pal S, Trivedi DJ, Akimov AV, Aradi B, Frauenheim T, Prezhdo OV. Nonadiabatic Molecular Dynamics for Thousand Atom Systems: a Tight-Binding Approach towards PYXAID. Journal of Chemical Theory and Computation. PMID 26954907 DOI: 10.1021/Acs.Jctc.5B01231  0.802
2016 Long R, Liu J, Prezhdo OV. Unravelling the Effects of Grain Boundary and Chemical Doping on Electron-Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation. Journal of the American Chemical Society. PMID 26930494 DOI: 10.1021/jacs.6b00645  0.359
2016 Long R, Prezhdo OV. Quantum Coherence Facilitates Efficient Charge Separation at a MoS2/MoSe2 van der Waals Junction. Nano Letters. 16: 1996-2003. PMID 26882202 DOI: 10.1021/acs.nanolett.5b05264  0.345
2016 Kamat PV, Mennucci B, Prezhdo O, Scholes G, Zaera F, Zwier T, Schatz GC. Reaching Out with Physical Chemistry. The Journal of Physical Chemistry Letters. 7: 103-4. PMID 26740142 DOI: 10.1021/Acs.Jpclett.5B02734  0.35
2016 Sifain AE, Bjorgaard JA, Myers TW, Veauthier JM, Chavez DE, Prezhdo OV, Scharff RJ, Tretiak S. Photoactive Excited States in Explosive Fe(II) Tetrazine Complexes: A Time-Dependent Density Functional Theory Study The Journal of Physical Chemistry C. 120: 28762-28773. DOI: 10.1021/Acs.Jpcc.6B10333  0.455
2016 Gelin MF, Tretiak S, Prezhdo O, Mukamel S. WITHDRAWN: Quantum Dynamics and Femtosecond Spectroscopy Chemical Physics. DOI: 10.1016/J.Chemphys.2016.11.004  0.59
2016 Gelin M, Tretiak S, Prezhdo O. Quantum Dynamics and Femtosecond Spectroscopy (in honor of Professor Vladimir Y. Chernyak on the occasion of his 60th birthday) Chemical Physics. 481: 1-2. DOI: 10.1016/J.Chemphys.2016.11.003  0.572
2016 Chen X, Prezhdo OV, Ma Z, Hou T, Guo Z, Li Y. Ab initio phonon-coupled nonadiabatic relaxation dynamics of [Au25(SH)18]- clusters Physica Status Solidi (B) Basic Research. 253: 458-462. DOI: 10.1002/Pssb.201552405  0.318
2015 Liu J, Prezhdo OV. Chlorine Doping Reduces Electron-Hole Recombination in Lead Iodide Perovskites: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters. 6: 4463-4469. PMID 26505613 DOI: 10.1021/acs.jpclett.5b02355  0.371
2015 Long R, Prezhdo OV. Dopants Control Electron-Hole Recombination at Perovskite-TiO₂ Interfaces: Ab Initio Time-Domain Study. Acs Nano. 9: 11143-55. PMID 26456384 DOI: 10.1021/acsnano.5b05843  0.357
2015 Dong S, Trivedi D, Chakrabortty S, Kobayashi T, Chan Y, Prezhdo OV, Loh ZH. Observation of an Excitonic Quantum Coherence in CdSe Nanocrystals. Nano Letters. 15: 6875-82. PMID 26359970 DOI: 10.1021/Acs.Nanolett.5B02786  0.786
2015 Akimov AV, Asahi R, Jinnouchi R, Prezhdo OV. What Makes the Photocatalytic CO2 Reduction on N-Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics. Journal of the American Chemical Society. 137: 11517-25. PMID 26287500 DOI: 10.1021/Jacs.5B07454  0.348
2015 Liu J, Kilina SV, Tretiak S, Prezhdo OV. Ligands Slow Down Pure-Dephasing in Semiconductor Quantum Dots. Acs Nano. 9: 9106-16. PMID 26284384 DOI: 10.1021/Acsnano.5B03255  0.715
2015 Kamat PV, Mennucci B, Prezhdo O, Scholes G, Zaera F, Zwier T, Schatz GC. A Prolific First Five Years. The Journal of Physical Chemistry Letters. 6: 180-2. PMID 26263109 DOI: 10.1021/Jz502524S  0.338
2015 Trivedi DJ, Prezhdo OV. Decoherence Allows Model Reduction in Nonadiabatic Dynamics Simulations. The Journal of Physical Chemistry. A. 119: 8846-53. PMID 26221974 DOI: 10.1021/acs.jpca.5b05869  0.79
2015 Sifain AE, Wang L, Prezhdo OV. Mixed quantum-classical equilibrium in global flux surface hopping. The Journal of Chemical Physics. 142: 224102. PMID 26071696 DOI: 10.1063/1.4922162  0.335
2015 Long R, Prezhdo OV. Time-Domain Ab Initio Analysis of Excitation Dynamics in a Quantum Dot/Polymer Hybrid: Atomistic Description Rationalizes Experiment. Nano Letters. 15: 4274-81. PMID 26061416 DOI: 10.1021/nl5046268  0.327
2015 Wang L, Prezhdo OV, Beljonne D. Mixed quantum-classical dynamics for charge transport in organics. Physical Chemistry Chemical Physics : Pccp. 17: 12395-406. PMID 25772795 DOI: 10.1039/C5Cp00485C  0.371
2015 Neukirch AJ, Park J, Zobac V, Wang H, Jelinek P, Prezhdo OV, Zhou HC, Lewis JP. Calculated photo-isomerization efficiencies of functionalized azobenzene derivatives in solar energy materials: azo-functional organic linkers for porous coordinated polymers. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 27: 134208. PMID 25767112 DOI: 10.1088/0953-8984/27/13/134208  0.678
2015 Trivedi DJ, Wang L, Prezhdo OV. Auger-mediated electron relaxation is robust to deep hole traps: time-domain ab initio study of CdSe quantum dots. Nano Letters. 15: 2086-91. PMID 25639836 DOI: 10.1021/nl504982k  0.799
2015 Wang L, Long R, Prezhdo OV. Time-domain ab initio modeling of photoinduced dynamics at nanoscale interfaces. Annual Review of Physical Chemistry. 66: 549-79. PMID 25622188 DOI: 10.1146/annurev-physchem-040214-121359  0.355
2015 Tafen DN, Prezhdo OV. Size and temperature dependence of electron transfer between CdSe quantum dots and a TiO2 nanobelt Journal of Physical Chemistry C. 119: 5639-5647. DOI: 10.1021/jp5110278  0.362
2015 Akimov AV, Prezhdo OV. Nonradiative Relaxation of Charge Carriers in GaN-InN Alloys: Insights from Nonadiabatic Molecular Dynamics Acs Symposium Series. 1196: 189-200. DOI: 10.1021/bk-2015-1196.ch009  0.35
2015 Nie Z, Long R, Teguh JS, Huang CC, Hewak DW, Yeow EKL, Shen Z, Prezhdo OV, Loh ZH. Ultrafast Electron and Hole Relaxation Pathways in Few-Layer MoS2 Journal of Physical Chemistry C. 119: 20698-20708. DOI: 10.1021/Acs.Jpcc.5B05048  0.332
2015 Postupna O, Long R, Prezhdo OV. Time-domain ab initio simulation of energy transfer in double-walled carbon nanotubes Journal of Physical Chemistry C. 119: 12088-12094. DOI: 10.1021/acs.jpcc.5b03629  0.312
2015 Sowers KL, Hou Z, Peterson JJ, Swartz B, Pal S, Prezhdo O, Krauss TD. Photophysical Properties of CdSe/CdS core/shell quantum dots with tunable surface composition Chemical Physics. DOI: 10.1016/J.Chemphys.2015.09.010  0.351
2015 Wang L, Long R, Trivedi D, Prezhdo OV. Time-domain ab initio modeling of charge and exciton dynamics in nanomaterials Green Processes For Nanotechnology: From Inorganic to Bioinspired Nanomaterials. 353-392. DOI: 10.1007/978-3-319-15461-9_13  0.401
2014 Wang L, Trivedi D, Prezhdo OV. Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics. Journal of Chemical Theory and Computation. 10: 3598-605. PMID 26588504 DOI: 10.1021/ct5003835  0.766
2014 Neukirch AJ, Shamberger LC, Abad E, Haycock BJ, Wang H, Ortega J, Prezhdo OV, Lewis JP. Nonadiabatic Ensemble Simulations of cis-Stilbene and cis-Azobenzene Photoisomerization. Journal of Chemical Theory and Computation. 10: 14-23. PMID 26579888 DOI: 10.1021/Ct4009816  0.7
2014 Postupna O, Jaeger HM, Prezhdo OV. Photoinduced Dynamics in Carbon Nanotube Aggregates Steered by Dark Excitons. The Journal of Physical Chemistry Letters. 5: 3872-7. PMID 26278762 DOI: 10.1021/jz502052b  0.381
2014 Long R, English NJ, Prezhdo OV. Minimizing Electron-Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters. 5: 2941-6. PMID 26278240 DOI: 10.1021/jz5013627  0.387
2014 Kamat PV, Prezhdo O, Shea JE, Scholes G, Zaera F, Zwier T, Schatz GC. Why Did You Accept My Paper? The Journal of Physical Chemistry Letters. 5: 2443. PMID 26277813 DOI: 10.1021/Jz501139D  0.324
2014 Kamat PV, Scholes G, Prezhdo O, Zaera F, Zwier T, Schatz GC. Overcoming the Myths of the Review Process and Getting Your Paper Ready for Publication. The Journal of Physical Chemistry Letters. 5: 896-9. PMID 26274085 DOI: 10.1021/Jz500162R  0.336
2014 Guo Z, Prezhdo OV, Hou T, Chen X, Lee ST, Li Y. Fast Energy Relaxation by Trap States Decreases Electron Mobility in TiO2 Nanotubes: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters. 5: 1642-7. PMID 26270359 DOI: 10.1021/Jz500565V  0.312
2014 Akimov AV, Prezhdo OV. Second-quantized surface hopping. Physical Review Letters. 113: 153003. PMID 25375709 DOI: 10.1103/Physrevlett.113.153003  0.308
2014 Akimov AV, Long R, Prezhdo OV. Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics. The Journal of Chemical Physics. 140: 194107. PMID 24852530 DOI: 10.1063/1.4875702  0.308
2014 Tafen de N, Long R, Prezhdo OV. Dimensionality of nanoscale TiO2 determines the mechanism of photoinduced electron injection from a CdSe nanoparticle. Nano Letters. 14: 1790-6. PMID 24611556 DOI: 10.1021/nl404352a  0.358
2014 Long R, Prezhdo OV. Instantaneous generation of charge-separated state on TiO₂ surface sensitized with plasmonic nanoparticles. Journal of the American Chemical Society. 136: 4343-54. PMID 24568726 DOI: 10.1021/ja5001592  0.344
2014 Akimov AV, Prezhdo OV. Nonadiabatic dynamics of charge transfer and singlet fission at the pentacene/C60 interface. Journal of the American Chemical Society. 136: 1599-608. PMID 24397723 DOI: 10.1021/Ja411800N  0.32
2014 Zhu H, Yang Y, Hyeon-Deuk K, Califano M, Song N, Wang Y, Zhang W, Prezhdo OV, Lian T. Auger-assisted electron transfer from photoexcited semiconductor quantum dots. Nano Letters. 14: 1263-9. PMID 24359156 DOI: 10.1021/Nl4041687  0.349
2014 Neukirch AJ, Neumark DM, Kling MF, Prezhdo OV. Resolving multi-exciton generation by attosecond spectroscopy Optics Express. 22: 26285-26293. DOI: 10.1364/OE.22.026285  0.665
2014 Liu J, Neukirch AJ, Prezhdo OV. Non-radiative electron-hole recombination in silicon clusters: Ab initio non-adiabatic molecular dynamics Journal of Physical Chemistry C. 118: 20702-20709. DOI: 10.1021/Jp5067296  0.726
2014 Neukirch AJ, Hyeon-Deuk K, Prezhdo OV. Time-domain ab initio modeling of excitation dynamics in quantum dots Coordination Chemistry Reviews. 263: 161-181. DOI: 10.1016/J.Ccr.2013.08.035  0.761
2013 Chaban VV, Prezhdo VV, Prezhdo OV. Covalent Linking Greatly Enhances Photoinduced Electron Transfer in Fullerene-Quantum Dot Nanocomposites: Time-Domain Ab Initio Study. The Journal of Physical Chemistry Letters. 4: 1-6. PMID 26291202 DOI: 10.1021/jz301878y  0.368
2013 Long R, English NJ, Prezhdo OV. Defects are needed for fast photo-induced electron transfer from a nanocrystal to a molecule: time-domain ab initio analysis. Journal of the American Chemical Society. 135: 18892-900. PMID 24279289 DOI: 10.1021/ja408936j  0.388
2013 Wang L, Akimov AV, Chen L, Prezhdo OV. Quantized Hamiltonian dynamics captures the low-temperature regime of charge transport in molecular crystals. The Journal of Chemical Physics. 139: 174109. PMID 24206289 DOI: 10.1063/1.4828863  0.344
2013 Liu J, Neukirch AJ, Prezhdo OV. Phonon-induced pure-dephasing of luminescence, multiple exciton generation, and fission in silicon clusters. The Journal of Chemical Physics. 139: 164303. PMID 24182025 DOI: 10.1063/1.4825401  0.669
2013 Kilina SV, Neukirch AJ, Habenicht BF, Kilin DS, Prezhdo OV. Quantum Zeno effect rationalizes the phonon bottleneck in semiconductor quantum dots. Physical Review Letters. 110: 180404. PMID 23683182 DOI: 10.1103/Physrevlett.110.180404  0.817
2013 Akimov AV, Neukirch AJ, Prezhdo OV. Theoretical insights into photoinduced charge transfer and catalysis at oxide interfaces. Chemical Reviews. 113: 4496-565. PMID 23627277 DOI: 10.1021/Cr3004899  0.626
2013 Jaeger HM, Hyeon-Deuk K, Prezhdo OV. Exciton multiplication from first principles. Accounts of Chemical Research. 46: 1280-9. PMID 23459543 DOI: 10.1021/ar3002365  0.391
2013 Igumenshchev K, Ovchinnikov M, Maniadis P, Prezhdo O. Signatures of discrete breathers in coherent state quantum dynamics. The Journal of Chemical Physics. 138: 054104. PMID 23406095 DOI: 10.1063/1.4788618  0.433
2013 Nelson TR, Prezhdo OV. Extremely long nonradiative relaxation of photoexcited graphane is greatly accelerated by oxidation: time-domain ab initio study. Journal of the American Chemical Society. 135: 3702-10. PMID 23373957 DOI: 10.1021/ja400033g  0.305
2013 Akimov AV, Prezhdo OV. Persistent electronic coherence despite rapid loss of electron-nuclear correlation Journal of Physical Chemistry Letters. 4: 3857-3864. DOI: 10.1021/Jz402035Z  0.31
2012 Jaeger HM, Fischer S, Prezhdo OV. Decoherence-induced surface hopping. The Journal of Chemical Physics. 137: 22A545. PMID 23249082 DOI: 10.1063/1.4757100  0.341
2012 Habenicht BF, Prezhdo OV. Ab initio time-domain study of the triplet state in a semiconducting carbon nanotube: intersystem crossing, phosphorescence time, and line width. Journal of the American Chemical Society. 134: 15648-51. PMID 22967091 DOI: 10.1021/Ja305685V  0.749
2012 Wei HH, Evans CM, Swartz BD, Neukirch AJ, Young J, Prezhdo OV, Krauss TD. Colloidal semiconductor quantum dots with tunable surface composition. Nano Letters. 12: 4465-71. PMID 22924603 DOI: 10.1021/Nl3012962  0.691
2012 Hyeon-Deuk K, Prezhdo OV. Photoexcited electron and hole dynamics in semiconductor quantum dots: phonon-induced relaxation, dephasing, multiple exciton generation and recombination. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 363201. PMID 22906924 DOI: 10.1088/0953-8984/24/36/363201  0.432
2012 Kilina S, Velizhanin KA, Ivanov S, Prezhdo OV, Tretiak S. Surface ligands increase photoexcitation relaxation rates in CdSe quantum dots. Acs Nano. 6: 6515-24. PMID 22742432 DOI: 10.1021/Nn302371Q  0.728
2012 Jaeger HM, Fischer S, Prezhdo OV. The role of surface defects in multi-exciton generation of lead selenide and silicon semiconductor quantum dots. The Journal of Chemical Physics. 136: 064701. PMID 22360209 DOI: 10.1063/1.3682559  0.308
2012 Hyeon-Deuk K, Prezhdo OV. Multiple exciton generation and recombination dynamics in small Si and CdSe quantum dots: an ab initio time-domain study. Acs Nano. 6: 1239-50. PMID 22214339 DOI: 10.1021/nn2038884  0.436
2012 Jaeger HM, Prezhdo OV. Exciton dynamics: Electrons take an unexpected turn. Nature Chemistry. 4: 8-10. PMID 22169862 DOI: 10.1038/nchem.1225  0.344
2012 Chen L, Bao H, Tan T, Prezhdo OV, Ruan X. Study of interesting length and temperature effect on ultrafast electron relaxation in CDSE nanorods Asme 2012 Heat Transfer Summer Conf. Collocated With the Asme 2012 Fluids Engineering Div. Summer Meeting and the Asme 2012 10th Int. Conf. On Nanochannels, Microchannels and Minichannels, Ht 2012. 1: 671-679. DOI: 10.1115/HT2012-58565  0.36
2012 Kilina S, Velizhanin KA, Ivanov S, Prezhdo OV, Tretiak S. Surface ligands increase photoexcitation relaxation rates in Cdse quantum dots Acs Nano. 6: 6515-6524. DOI: 10.1021/nn302371q  0.728
2012 Neukirch AJ, Guo Z, Prezhdo OV. Correction to “Time-Domain Ab Initio Study of Phonon-Induced Relaxation of Plasmon Excitations in a Silver Quantum Dot” The Journal of Physical Chemistry C. 116: 17306-17306. DOI: 10.1021/Jp307413U  0.708
2012 Neukirch AJ, Guo Z, Prezhdo OV. Time-domain ab initio study of phonon-induced relaxation of plasmon excitations in a silver quantum dot Journal of Physical Chemistry C. 116: 15034-15040. DOI: 10.1021/Jp303361Y  0.71
2011 Long R, Prezhdo OV. Ab initio nonadiabatic molecular dynamics of the ultrafast electron injection from a PbSe quantum dot into the TiO2 surface. Journal of the American Chemical Society. 133: 19240-9. PMID 22007727 DOI: 10.1021/ja2085806  0.384
2011 Igumenshchev K, Prezhdo O. Quantized Hamilton dynamics describes quantum discrete breathers in a simple way. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 84: 026616. PMID 21929137 DOI: 10.1103/Physreve.84.026616  0.438
2011 Hyeon-Deuk K, Prezhdo OV. Time-domain ab initio study of Auger and phonon-assisted auger processes in a semiconductor quantum dot. Nano Letters. 11: 1845-50. PMID 21452839 DOI: 10.1021/nl200651p  0.395
2011 Fischer SA, Habenicht BF, Madrid AB, Duncan WR, Prezhdo OV. Regarding the validity of the time-dependent Kohn-Sham approach for electron-nuclear dynamics via trajectory surface hopping. The Journal of Chemical Physics. 134: 024102. PMID 21241075 DOI: 10.1063/1.3526297  0.77
2011 Prezhdo OV. A modern quantum chemistry sampler: From algorithms for the schrodinger equation, to medium effects, to large-scale in silico molecule design Journal of Physical Chemistry Letters. 2: 2273-2274. DOI: 10.1021/Jz2010489  0.36
2011 Kilina SV, Kilin DS, Prezhdo VV, Prezhdo OV. Theoretical study of electron-phonon relaxation in PbSe and CdSe quantum dots: Evidence for phonon memory Journal of Physical Chemistry C. 115: 21641-21651. DOI: 10.1021/Jp206594E  0.779
2011 Chen L, Bao H, Tan T, Prezhdo OV, Ruan X. Shape and temperature dependence of hot carrier relaxation dynamics in spherical and elongated CdSe quantum dots Journal of Physical Chemistry C. 115: 11400-11406. DOI: 10.1021/Jp201408M  0.411
2010 Guo Z, Habenicht BF, Liang WZ, Prezhdo OV. Ab initio study of phonon-induced dephasing of plasmon excitations in silver quantum dots Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.125415  0.765
2010 Garashchuk S, Rassolov V, Prezhdo O. Semiclassical Bohmian dynamics Reviews in Computational Chemistry. 27: 287-368. DOI: 10.1002/9780470890905.Ch6  0.327
2010 Prezhdo O. Time-domain ab initio studies of quantum dots and molecule-bulk interfaces for solar energy harvesting Acs National Meeting Book of Abstracts.  0.386
2009 Hyeon-Deuk K, Madrid AB, Prezhdo OV. Symmetric band structures and asymmetric ultrafast electron and hole relaxations in silicon and germanium quantum dots: time-domain ab initio simulation. Dalton Transactions (Cambridge, England : 2003). 10069-77. PMID 19904435 DOI: 10.1039/b909267f  0.411
2009 Prezhdo OV. Photoinduced dynamics in semiconductor quantum dots: insights from time-domain ab initio studies. Accounts of Chemical Research. 42: 2005-16. PMID 19888715 DOI: 10.1021/ar900157s  0.462
2009 Fischer SA, Duncan WR, Prezhdo OV. Ab initio nonadiabatic molecular dynamics of wet-electrons on the TiO(2) surface. Journal of the American Chemical Society. 131: 15483-91. PMID 19780540 DOI: 10.1021/Ja906599B  0.368
2009 Madrid AB, Hyeon-Deuk K, Habenicht BF, Prezhdo OV. Phonon-induced dephasing of excitons in semiconductor quantum dots: multiple exciton generation, fission, and luminescence. Acs Nano. 3: 2487-94. PMID 19722505 DOI: 10.1021/Nn900584P  0.753
2009 Kilin DS, Tsemekhman KL, Kilina SV, Balatsky AV, Prezhdo OV. Photoinduced conductivity of a porphyrin-gold composite nanowire. The Journal of Physical Chemistry. A. 113: 4549-56. PMID 19278216 DOI: 10.1021/Jp811169C  0.722
2009 Kilina SV, Kilin DS, Prezhdo OV. Breaking the phonon bottleneck in PbSe and CdSe quantum dots: time-domain density functional theory of charge carrier relaxation. Acs Nano. 3: 93-9. PMID 19206254 DOI: 10.1021/Nn800674N  0.781
2009 Gunnerson KN, Pereverzev YV, Prezhdo OV. Atomistic simulation combined with analytic theory to study the response of the P-selectin/PSGL-1 complex to an external force. The Journal of Physical Chemistry. B. 113: 2090-100. PMID 19178163 DOI: 10.1021/Jp803955U  0.772
2009 Yarotski DA, Kilina SV, Talin AA, Tretiak S, Prezhdo OV, Balatsky AV, Taylor AJ. Scanning tunneling microscopy of DNA-wrapped carbon nanotubes. Nano Letters. 9: 12-7. PMID 19086808 DOI: 10.1021/Nl801455T  0.634
2009 Bao H, Ruan X, Habenicht BF, Prezhdo OV. Temperature dependence of hot carrier relaxation in a PBSE quantum dot: An ab initio study Proceedings of the Asme Summer Heat Transfer Conference 2009, Ht2009. 1: 129-136. DOI: 10.1115/HT2009-88134  0.744
2009 Bao H, Habenicht BF, Prezhdo OV, Ruan X, Xu X. Temperature dependence of hot carrier relaxation in pbse nanocrystals: An ab initio study Proceedings of Spie - the International Society For Optical Engineering. 7411. DOI: 10.1103/Physrevb.79.235306  0.726
2009 Bao H, Habenicht BF, Prezhdo OV, Ruan X. Temperature dependence of hot-carrier relaxation in PbSe nanocrystals: An ab initio study Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.235306  0.725
2009 Habenicht BF, Prezhdo OV. Time-domain Ab initio study of nonradiative decay in a narrow graphene ribbon Journal of Physical Chemistry C. 113: 14067-14070. DOI: 10.1021/Jp904937C  0.711
2009 Isborn CM, Prezhdo OV. Charging quenches multiple exciton generation in semiconductor nanocrystals: first-principles calculations on small PbSe clusters Journal of Physical Chemistry C. 113: 12617-12621. DOI: 10.1021/Jp902621A  0.308
2009 Prezhdo OV, Duncan WR, Prezhdo VV. Photoinduced electron dynamics at the chromophore-semiconductor interface: A time-domain ab initio perspective Progress in Surface Science. 84: 30-68. DOI: 10.1016/j.progsurf.2008.10.005  0.377
2009 Prezhdo OV. Dynamics on the nanoscale: Time-domain ab initio studies of quantum dots and molecule-bulk interfaces Acs National Meeting Book of Abstracts.  0.38
2009 Bao H, Habenicht BF, Prezhdo OV, Ruan X. Temperature dependence of hot carrier relaxation in PBSE quantum dot: An ab initio study Uectc'09 - Proceedings of 2009 Us-Eu-China Thermophysics Conference - Renewable Energy.  0.742
2008 Habenicht BF, Prezhdo OV. Nanotube devices: Watching electrons in real time. Nature Nanotechnology. 3: 190-1. PMID 18654500 DOI: 10.1038/Nnano.2008.78  0.694
2008 Habenicht BF, Kalugin ON, Prezhdo OV. Ab initio study of phonon-induced dephasing of electronic excitations in narrow graphene nanoribbons. Nano Letters. 8: 2510-6. PMID 18646832 DOI: 10.1021/Nl801556N  0.721
2008 Duncan WR, Prezhdo OV. Temperature independence of the photoinduced electron injection in dye-sensitized TiO2 rationalized by ab initio time-domain density functional theory. Journal of the American Chemical Society. 130: 9756-62. PMID 18593123 DOI: 10.1021/ja800268x  0.302
2008 Habenicht BF, Prezhdo OV. Nonradiative quenching of fluorescence in a semiconducting carbon nanotube: a time-domain ab initio study. Physical Review Letters. 100: 197402. PMID 18518485 DOI: 10.1103/Physrevlett.100.197402  0.715
2008 Prezhdo OV, Duncan WR, Prezhdo VV. Dynamics of the photoexcited electron at the chromophore-semiconductor interface. Accounts of Chemical Research. 41: 339-48. PMID 18281950 DOI: 10.1021/ar700122b  0.377
2008 Prezhdo OV, Duncan WR, Prezhdo VV. Dynamics of the photoexcited electron at the chromophore-semiconductor interface. Accounts of Chemical Research. 41: 339-48. PMID 18281950 DOI: 10.1021/ar700122b  0.377
2008 Habenicht BF, Kilina SV, Prezhdo OV. Comparative analysis of electron-phonon relaxation in a semiconducting carbon nanotube and a PbSe quantum dot Pure and Applied Chemistry. 80: 1433-1448. DOI: 10.1351/Pac200880071433  0.822
2008 Isborn CM, Kilina SV, Li X, Prezhdo OV. Generation of multiple excitons in PbSe and CdSe quantum dots by direct photoexcitation: First-principles calculations on small PbSe and CdSe clusters Journal of Physical Chemistry C. 112: 18291-18294. DOI: 10.1021/Jp807283J  0.693
2008 Kamisaka H, Kilina SV, Yamashita K, Prezhdo OV. Ab initio study of temperature and pressure dependence of energy and phonon-induced dephasing of electronic excitations in CdSe and PbSe quantum dots Journal of Physical Chemistry C. 112: 7800-7808. DOI: 10.1021/Jp710435Q  0.668
2008 Pereverzev YV, Gunnerson KN, Prezhdo OV, Sullivan PA, Liao Y, Olbricht BC, Akelaitis AJP, Jen AKY, Dalton LR. Guest-host cooperativity in organic materials greatly enhances the nonlinear optical response Journal of Physical Chemistry C. 112: 4355-4363. DOI: 10.1021/Jp077194Q  0.753
2008 Duncan WR, Stier W, Prezhdo OV. Chapter 11 Ab initio simulations of photoinduced molecule-semiconductor electron transfer Theoretical and Computational Chemistry. 18: 275-300. DOI: 10.1016/S1380-7323(06)80013-0  0.81
2008 Kilin DS, Prezhdo OV, Xia Y. Shape-controlled synthesis of silver nanoparticles: Ab initio study of preferential surface coordination with citric acid Chemical Physics Letters. 458: 113-116. DOI: 10.1016/J.Cplett.2008.04.046  0.501
2008 Prezhdo OV. Multiple excitons and the electron-phonon bottleneck in semiconductor quantum dots: An ab initio perspective Chemical Physics Letters. 460: 1-9. DOI: 10.1016/j.cplett.2008.03.099  0.433
2007 Gunnerson KN, Brooksby C, Prezhdo OV, Reid PJ. Nonequilibrium versus equilibrium molecular dynamics studies of solvation dynamics after photoexcitation of OCIO. The Journal of Chemical Physics. 127: 164510. PMID 17979363 DOI: 10.1063/1.2790422  0.772
2007 Habenicht BF, Kamisaka H, Yamashita K, Prezhdo OV. Ab initio study of vibrational dephasing of electronic excitations in semiconducting carbon nanotubes. Nano Letters. 7: 3260-5. PMID 17949045 DOI: 10.1021/Nl0710699  0.725
2007 Kilin DS, Prezhdo OV, Schreiber M. Photoinduced vibrational coherence transfer in molecular dimers. The Journal of Physical Chemistry. A. 111: 10212-9. PMID 17850116 DOI: 10.1021/Jp0709050  0.701
2007 Duncan WR, Craig CF, Prezhdo OV. Time-domain ab initio study of charge relaxation and recombination in dye-sensitized TiO2. Journal of the American Chemical Society. 129: 8528-43. PMID 17579405 DOI: 10.1021/Ja0707198  0.697
2007 Heatwole E, Prezhdo OV. Canonical averaging in the second order quantized Hamilton dynamics by extension of the coherent state thermodynamics of the harmonic oscillator. The Journal of Chemical Physics. 126: 204108. PMID 17552755 DOI: 10.1063/1.2742384  0.317
2007 Duncan WR, Prezhdo OV. Theoretical studies of photoinduced electron transfer in dye-sensitized TiO2. Annual Review of Physical Chemistry. 58: 143-84. PMID 17059368 DOI: 10.1146/ANNUREV.PHYSCHEM.58.052306.144054  0.363
2007 Habenicht BF, Craig CF, Prezhdo OV. Erratum: Time-DomainAb InitioSimulation of Electron and Hole Relaxation Dynamics in a Single-Wall Semiconducting Carbon Nanotube [Phys. Rev. Lett.96, 187401 (2006)] Physical Review Letters. 98. DOI: 10.1103/Physrevlett.98.189901  0.794
2007 Kilina SV, Craig CF, Kilin DS, Prezhdo OV. Ab initio time-domain study of phonon-assisted relaxation of charge carriers in a PbSe quantum dot Journal of Physical Chemistry C. 111: 4871-4878. DOI: 10.1021/Jp0669052  0.836
2007 Prezhdo OV, Craig CF, Fialkov Y, Prezhdo VV. Control of Chemical Equilibrium by Solvent: A Basis for Teaching Physical Chemistry of Solutions Journal of Chemical Education. 84: 1348. DOI: 10.1021/ED084P1348  0.552
2007 Kilin DS, Tsemekhman K, Prezhdo OV, Zenkevich EI, von Borczyskowski C. Ab initio study of exciton transfer dynamics from a core-shell semiconductor quantum dot to a porphyrin-sensitizer Journal of Photochemistry and Photobiology a: Chemistry. 190: 342-351. DOI: 10.1016/J.Jphotochem.2007.02.017  0.673
2007 Prezhdo OV, Duncan WR, Craig CF, Kilina SV, Habenicht BF. Photoexcitation dynamics on the nanoscale Springer Series in Chemical Physics. 83: 5-30. DOI: 10.1007/978-3-540-34460-5_1  0.842
2006 Kamisaka H, Kilina SV, Yamashita K, Prezhdo OV. Ultrafast vibrationally-induced dephasing of electronic excitations in PbSe quantum dots. Nano Letters. 6: 2295-300. PMID 17034100 DOI: 10.1021/Nl0617383  0.676
2006 Habenicht BF, Craig CF, Prezhdo OV. Time-domain ab initio simulation of electron and hole relaxation dynamics in a single-wall semiconducting carbon nanotube. Physical Review Letters. 96: 187401. PMID 16712393 DOI: 10.1103/Physrevlett.96.187401  0.821
2005 Craig CF, Duncan WR, Prezhdo OV. Trajectory surface hopping in the time-dependent Kohn-Sham approach for electron-nuclear dynamics. Physical Review Letters. 95: 163001. PMID 16241791 DOI: 10.1103/Physrevlett.95.163001  0.707
2005 Duncan WR, Stier WM, Prezhdo OV. Ab initio nonadiabatic molecular dynamics of the ultrafast electron injection across the alizarin-TiO2 interface. Journal of the American Chemical Society. 127: 7941-51. PMID 15913385 DOI: 10.1021/Ja042156V  0.826
2004 Kilin DS, Pereversev YV, Prezhdo OV. Electron-nuclear correlations for photo-induced dynamics in molecular dimers. The Journal of Chemical Physics. 120: 11209-23. PMID 15268151 DOI: 10.1063/1.1737304  0.632
2004 Stier W, Duncan W, Prezhdo O. Thermally Assisted Sub-10 fs Electron Transfer in Dye-Sensitized Nanocrystalline TiO2 Solar Cells Advanced Materials. 16: 240-244. DOI: 10.1002/Adma.200306027  0.778
2003 Prezhdo O, Brooksby C. Prezhdo and Brooksby Reply: Physical Review Letters. 90. DOI: 10.1103/Physrevlett.90.118902  0.735
2003 Brooksby C, Prezhdo OV, Reid PJ. Molecular dynamics study of the weakly solvent dependent relaxation dynamics following chlorine dioxide photoexcitation Journal of Chemical Physics. 119: 9111-9120. DOI: 10.1063/1.1614203  0.798
2003 Brooksby C, Prezhdo OV, Reid PJ. Molecular dynamics study of aqueous solvation dynamics following OClO photoexcitation Journal of Chemical Physics. 118: 4563-4572. DOI: 10.1063/1.1545097  0.797
2003 Stier W, Prezhdo OV. Non-adiabatic molecular dynamics simulation of ultrafast solar cell electron transfer Journal of Molecular Structure: Theochem. 630: 33-43. DOI: 10.1016/S0166-1280(03)00167-2  0.818
2003 Brooksby C, Prezhdo OV. Quantum interference by non-interacting classical trajectories evolving on a quasi-classical potential Chemical Physics Letters. 378: 533-538. DOI: 10.1016/S0009-2614(03)01342-3  0.806
2002 Stier W, Prezhdo OV. Thermal effects in the ultrafast photoinduced electron transfer from a molecular donor anchored to a semiconductor acceptor Israel Journal of Chemistry. 42: 213-224. DOI: 10.1560/U3Gf-G11X-325D-0Wj1  0.83
2002 Stier W, Prezhdo OV. Nonadiabatic Molecular Dynamics Simulation of Light-Induced Electron Transfer from an Anchored Molecular Electron Donor to a Semiconductor Acceptor† The Journal of Physical Chemistry B. 106: 8047-8054. DOI: 10.1021/Jp014267B  0.824
2001 Prezhdo OV, Brooksby C. Quantum backreaction through the Bohmian particle. Physical Review Letters. 86: 3215-9. PMID 11327935 DOI: 10.1103/Physrevlett.86.3215  0.798
2001 Brooksby C, Prezhdo OV. Quantized mean-field approximation Chemical Physics Letters. 346: 463-469. DOI: 10.1016/S0009-2614(01)00992-7  0.806
1999 Prezhdo OV, Kindt JT, Tully JC. Perturbed ground state method for electron transfer The Journal of Chemical Physics. 111: 7818-7827. DOI: 10.1063/1.480117  0.527
1999 Mosyak AA, Prezhdo OV, Rossky PJ. The role of specific solvent modes in the non-radiative relaxation of an excess electron in methanol Journal of Molecular Structure. 485: 545-554. DOI: 10.1016/S0022-2860(99)00189-1  0.596
1998 Prezhdo OV, Rossky PJ. Relationship between Quantum Decoherence Times and Solvation Dynamics in Condensed Phase Chemical Systems Physical Review Letters. 81: 5294-5297. DOI: 10.1103/PhysRevLett.81.5294  0.527
1998 Mosyak AA, Prezhdo OV, Rossky PJ. Solvation dynamics of an excess electron in methanol and water Journal of Chemical Physics. 109: 6390-6395. DOI: 10.1063/1.477282  0.576
1997 Prezhdo OV, Rossky PJ. Mean-field molecular dynamics with surface hopping The Journal of Chemical Physics. 107: 825-834. DOI: 10.1063/1.474382  0.563
1997 Prezhdo OV, Rossky PJ. Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations The Journal of Chemical Physics. 107: 5863-5878. DOI: 10.1063/1.474312  0.556
1996 Schwartz BJ, Bittner ER, Prezhdo OV, Rossky PJ. Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations Journal of Chemical Physics. 104: 5942-5955. DOI: 10.1063/1.471326  0.77
1996 Prezhdo OV, Rossky PJ. Solvent Mode Participation in the Nonradiative Relaxation of the Hydrated Electron The Journal of Physical Chemistry. 100: 17094-17102. DOI: 10.1021/jp9611232  0.498
1995 Prezhdo V, Prezhdo O, Ovsiankina E. Synthesis of 2-chloroalkyl-1,4-naphthoquinones and their reactivity in the formation of autocomplexes Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 51: 2465-2472. DOI: 10.1016/0584-8539(95)01517-5  0.336
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