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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
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
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
Population Dynamics and Structural Effects at Short and Long Range Support the Hypothesis of the Selective Advantage of the G614 SARS-CoV-2 Spike Variant
Emiliano Trucchi, Paolo Gratton, Fabrizio Mafessoni, Stefano Motta, Francesco Cicconardi, Filippo Mancia, Giorgio Bertorelle, Ilda D’Annessa, Daniele Di Marino
Publication Date: 02 January, 2021
Article Pages: 13 Open access contents
Microscopic Deformation Modes and Impact of Network Anisotropy on the Mechanical and Electrical Performance of Five-fold Twinned Silver Nanowire Electrodes
Nadine J. Schrenker, Zhuocheng Xie, Peter Schweizer, Marco Moninger, Felix Werner, Nicolas Karpstein, Mirza Mačković, George D. Spyropoulos, Manuela Göbelt, Silke Christiansen, Christoph J. Brabec, Erik Bitzek, Erdmann Spiecker
Publication Date: 24 November, 2020
Article Pages: 14 Open access contents
Configurational Entropy Driven High‐Pressure Behaviour of a Flexible Metal–Organic Framework (MOF)
Pia Vervoorts, Julian Keupp, Andreas Schneemann, Claire L. Hobday, Dominik Daisenberger, Roland A. Fischer, Rochus Schmid, Gregor Kieslich
Publication Date: 12 November, 2020
Article Pages: 6 Open access contents