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Liu, Dongyu, Wang, Bipeng, Wu, Yifan, Vasenko, Andrey S., Prezhdo, Oleg V. (2024) Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning. Proceedings of the National Academy of Sciences, 121 (36). doi:10.1073/pnas.2403497121

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Reference TypeJournal (article/letter/editorial)
TitleBreaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning
JournalProceedings of the National Academy of Sciences
AuthorsLiu, DongyuAuthor
Wang, BipengAuthor
Wu, YifanAuthor
Vasenko, Andrey S.Author
Prezhdo, Oleg V.Author
Year2024 (September 3)Volume121
Issue36
PublisherProceedings of the National Academy of Sciences
DOIdoi:10.1073/pnas.2403497121Search in ResearchGate
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Mindat Ref. ID17565624Long-form Identifiermindat:1:5:17565624:2
GUID0
Full ReferenceLiu, Dongyu, Wang, Bipeng, Wu, Yifan, Vasenko, Andrey S., Prezhdo, Oleg V. (2024) Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning. Proceedings of the National Academy of Sciences, 121 (36). doi:10.1073/pnas.2403497121
Plain TextLiu, Dongyu, Wang, Bipeng, Wu, Yifan, Vasenko, Andrey S., Prezhdo, Oleg V. (2024) Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning. Proceedings of the National Academy of Sciences, 121 (36). doi:10.1073/pnas.2403497121
In(2024, September) Proceedings of the National Academy of Sciences Vol. 121 (36). Proceedings of the National Academy of Sciences

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Wang, Bipeng, Liu, Dongyu, Wu, Yifan, Vasenko, Andrey S., Prezhdo, Oleg V. (2024) Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices. The Journal of Physical Chemistry Letters, 15 (41). doi:10.1021/acs.jpclett.4c02586
Liu, Dongyu, Wang, Bipeng, Vasenko, Andrey S., Prezhdo, Oleg V. (2024) Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states. The Journal of Chemical Physics, 161 (6) doi:10.1063/5.0222557
Wang, Bipeng, Wu, Yifan, Liu, Dongyu, Vasenko, Andrey S., Casanova, David, Prezhdo, Oleg V. (2023) Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics. The Journal of Physical Chemistry Letters, 14 (37) 8289-8295 doi:10.1021/acs.jpclett.3c02187
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Wu, Yifan, Liu, Dongyu, Chu, Weibin, Wang, Bipeng, Vasenko, Andrey S., Prezhdo, Oleg V. (2025) Point defects at grain boundaries can create structural instabilities and persistent deep traps in metal halide perovskites. Nanoscale, 17 (4). doi:10.1039/d4nr03424d
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