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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
Publication Date: 05 May, 2021
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
Publication Date: 30 April, 2021
Article Pages: 1 Open access contents
Thermochemical electronegativities of the elements
Christian Tantardini, Artem R. Oganov
Publication Date: 07 April, 2021
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
Publication Date: 23 February, 2021
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
Publication Date: 15 February, 2021
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
Publication Date: 15 January, 2021
Article Pages: 1 Open access contents
Pure non-local machine-learned density functional theory for electron correlation
Johannes T. Margraf, Karsten Reuter
Publication Date: 12 January, 2021
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
Publication Date: 08 January, 2021
Article Pages: 1 Open access contents