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Number of items: 8.
Journal Article
Westermayr, Julia, Gilkes, Joe, Barrett, Rhyan and Maurer, Reinhard J. (2023) High-throughput property-driven generative design of functional organic molecules. Nature Computational Science, 3 . pp. 139-148. doi:10.1038/s43588-022-00391-1 ISSN 2662-8457.
Kulik, Heather, Hammerschmidt, Thomas, Schmidt, Jonathan, Botti, Silvana, Marques, Miguel A. L., Boley, Mario, Scheffler, Matthias, Todoroviฤ, Milica, Rinke, Patrick, Oses, Corey et al.
(2022)
Roadmap on machine learning in electronic structure.
Electronic Structure, 4
(2).
023004.
doi:10.1088/2516-1075/ac572f
ISSN 2516-1075.
Westermayr, Julia, Gastegger, Michael, Vรถrรถs, Dรณra, Panzenboeck, Lisa, Joerg, Florian, Gonzรกlez, Leticia and Marquetand, Philipp (2022) Deep learning study of tyrosine reveals that roaming can lead to photodamage. Nature Chemistry, 14 . pp. 914-919. doi:10.1038/s41557-022-00950-z ISSN 1755-4330.
Westermayr, Julia, Chaudhuri, Shayantan, Jeindl, Andreas, Hofmann, Oliver T. and Maurer, Reinhard J. (2022) Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organicโinorganic interfaces. Digital Discovery, 1 (4). pp. 463-475. doi:10.1039/d2dd00016d ISSN 2635-098X.
Lier, Bettina, Poliak, Peter, Marquetand, Philipp, Westermayr, Julia and Oostenbrink, Chris (2022) BuRNN : buffer region neural network approach for polarizable-embedding neural network/molecular mechanics simulations. The Journal of Physical Chemistry Letters, 13 (17). pp. 3812-3818. doi:10.1021/acs.jpclett.2c00654 ISSN 1948-7185.
Gardner, James, Douglas-Gallardo, Oscar A., Stark, Wojciech G., Westermayr, Julia, Janke, Svenja Maria, Habershon, Scott and Maurer, Reinhard J. (2022) NQCDynamics.jl : a Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase. The Journal of Chemical Physics, 156 (17). 174801 . doi:10.1063/5.0089436 ISSN 0021-9606.
Westermayr, Julia and Maurer, Reinhard J. (2021) Physically inspired deep learning of molecular excitations and photoemission spectra. Chemical Science, 12 (32). pp. 10755-10764. doi:10.1039/D1SC01542G ISSN 2041-6520.
Westermayr, Julia, Gastegger, Michael, Schรผtt, Kristoff T. and Maurer, Reinhard J. (2021) Perspective on integrating machine learning into computational chemistry and materials science. The Journal of Chemical Physics, 154 (23). 230903. doi:10.1063/5.0047760
This list was generated on Tue Apr 30 01:50:13 2024 BST.