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Data-driven reaction coordinate discovery in overdamped and non-conservative systems: application to optical matter structural isomerization
Shiqi Chen, Curtis W. Peterson, John A. Parker, Stuart A. Rice, Andrew L. Ferguson, Norbert F. Scherer
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Article Pages: 1 Open access contents
Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms
Omar López-Estrada, Bernardo Zuniga-Gutierrez, Elli Selenius, Sami Malola, Hannu Häkkinen
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Article Pages: 1 Open access contents
Thermochemical electronegativities of the elements
Christian Tantardini, Artem R. Oganov
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Article Pages: 1 Open access contents
Automated discovery of a robust interatomic potential for aluminum
Justin S. Smith, Benjamin Nebgen, Nithin Mathew, Jie Chen, Nicholas Lubbers, Leonid Burakovsky, Sergei Tretiak, Hai Ah Nam, Timothy Germann, Saryu Fensin, Kipton Barros
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Article Pages: 1 Open access contents
Bridging scales in disordered porous media by mapping molecular dynamics onto intermittent Brownian motion
Colin Bousige, Pierre Levitz, Benoit Coasne
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Article Pages: 1 Open access contents
A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer
Tsz Wai Ko, Jonas A. Finkler, Stefan Goedecker, Jörg Behler
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Article Pages: 1 Open access contents
Pure non-local machine-learned density functional theory for electron correlation
Johannes T. Margraf, Karsten Reuter
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Article Pages: 1 Open access contents
Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials
Martin Stöhr, Mainak Sadhukhan, Yasmine S. Al-Hamdani, Jan Hermann, Alexandre Tkatchenko
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Article Pages: 1 Open access contents