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The Journal of Chemical Physics
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December 10, 2025
How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets
Domantas Kuryla, Fabian Berger, Gábor Csányi, et al.
The Journal of Chemical Physics
|
March 21, 2025
Efficient exploration of reaction pathways using reaction databases and active learning
Domantas Kuryla, Gábor Csányi, Adri C T van Duin, et al.
The Journal of Chemical Physics
|
November 13, 2025
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 3) with videos related to
Sort By:
Page
of 1
The Journal of Chemical Physics
|
December 10, 2025
How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets
Domantas Kuryla, Fabian Berger, Gábor Csányi, et al.
The Journal of Chemical Physics
|
March 21, 2025
Efficient exploration of reaction pathways using reaction databases and active learning
Domantas Kuryla, Gábor Csányi, Adri C T van Duin, et al.
The Journal of Chemical Physics
|
November 13, 2025
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang, et al.
Page
of 1