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Table representation of search results timeline featuring number of search results per year.
Year | Number of Results |
---|---|
2021 | 2 |
2022 | 3 |
2023 | 1 |
2024 | 0 |
Search Results
6 results
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Page 1
Perspective on integrating machine learning into computational chemistry and materials science.
J Chem Phys. 2021 Jun 21;154(23):230903. doi: 10.1063/5.0047760.
J Chem Phys. 2021.
PMID: 34241249
NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase.
Gardner J, Douglas-Gallardo OA, Stark WG, Westermayr J, Janke SM, Habershon S, Maurer RJ.
Gardner J, et al.
J Chem Phys. 2022 May 7;156(17):174801. doi: 10.1063/5.0089436.
J Chem Phys. 2022.
PMID: 35525649
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Deep learning study of tyrosine reveals that roaming can lead to photodamage.
Westermayr J, Gastegger M, Vörös D, Panzenboeck L, Joerg F, González L, Marquetand P.
Westermayr J, et al.
Nat Chem. 2022 Aug;14(8):914-919. doi: 10.1038/s41557-022-00950-z. Epub 2022 Jun 2.
Nat Chem. 2022.
PMID: 35655007
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High-throughput property-driven generative design of functional organic molecules.
Westermayr J, Gilkes J, Barrett R, Maurer RJ.
Westermayr J, et al.
Nat Comput Sci. 2023 Feb;3(2):139-148. doi: 10.1038/s43588-022-00391-1. Epub 2023 Feb 6.
Nat Comput Sci. 2023.
PMID: 38177626
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Tridentate 3-Substituted Naphthoquinone Ruthenium Arene Complexes: Synthesis, Characterization, Aqueous Behavior, and Theoretical and Biological Studies.
Geisler H, Westermayr J, Cseh K, Wenisch D, Fuchs V, Harringer S, Plutzar S, Gajic N, Hejl M, Jakupec MA, Marquetand P, Kandioller W.
Geisler H, et al.
Inorg Chem. 2021 Jul 5;60(13):9805-9819. doi: 10.1021/acs.inorgchem.1c01083. Epub 2021 Jun 11.
Inorg Chem. 2021.
PMID: 34115482
Free PMC article.
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BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations.
Lier B, Poliak P, Marquetand P, Westermayr J, Oostenbrink C.
Lier B, et al.
J Phys Chem Lett. 2022 May 5;13(17):3812-3818. doi: 10.1021/acs.jpclett.2c00654. Epub 2022 Apr 25.
J Phys Chem Lett. 2022.
PMID: 35467875
Free PMC article.
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