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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
Active discovery of organic semiconductors
Christian Kunkel, Johannes T. Margraf, Ke Chen, Harald Oberhofer, Karsten Reuter
Publication Date: 23 April, 2021
Article Pages: 1 Open access contents
Prospects and challenges for computer simulations of monolayer-protected metal clusters
Sami Malola, Hannu Häkkinen
Publication Date: 13 April, 2021
Article Pages: 1 Open access contents
Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
Zhong-Kang Han, Debalaya Sarker, Runhai Ouyang, Aliaksei Mazheika, Yi Gao, Sergey V. Levchenko
Publication Date: 23 March, 2021
Article Pages: 1 Open access contents
The atomistic details of the ice recrystallisation inhibition activity of PVA
Fabienne Bachtiger, Thomas R. Congdon, Christopher Stubbs, Matthew I. Gibson, Gabriele C. Sosso
Publication Date: 26 February, 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
Author Correction: Simulating the ghost: quantum dynamics of the solvated electron
Jinggang Lan, Venkat Kapil, Piero Gasparotto, Michele Ceriotti, Marcella Iannuzzi, Vladimir V. Rybkin
Publication Date: 22 February, 2021
Article Pages: 1 Open access contents
Simulating the ghost: quantum dynamics of the solvated electron
Jingang Lan, Venkat Kapil, Piero Gasparotto, Michele Ceriotti, Marcella Iannuzzi, Vladimir V. Rybkin
Publication Date: 03 February, 2021
Article Pages: 1 Open access contents
Quantum-mechanical exploration of the phase diagram of water
Aleks Reinhardt, Bingqing Cheng
Publication Date: 26 January, 2021
Article Pages: 1 Open access contents
Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
Huziel E. Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, Klaus-Robert Müller, Alexandre Tkatchenko
Publication Date: 19 January, 2021
Article Pages: 1 Open access contents