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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
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Article Pages: 1 Open access contents
Active discovery of organic semiconductors
Christian Kunkel, Johannes T. Margraf, Ke Chen, Harald Oberhofer, Karsten Reuter
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Article Pages: 1 Open access contents
Prospects and challenges for computer simulations of monolayer-protected metal clusters
Sami Malola, Hannu Häkkinen
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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
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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
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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
Author Correction: Simulating the ghost: quantum dynamics of the solvated electron
Jinggang Lan, Venkat Kapil, Piero Gasparotto, Michele Ceriotti, Marcella Iannuzzi, Vladimir V. Rybkin
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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
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Article Pages: 1 Open access contents
Quantum-mechanical exploration of the phase diagram of water
Aleks Reinhardt, Bingqing Cheng
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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
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Article Pages: 1 Open access contents