Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning by Andreas Leitherer, Angelo Ziletti, Luca M. Ghiringhelli

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Better force fields start with better data: A data set of cation dipeptide interactions by Xiaojuan Hu, Maja-Olivia Lenz-Himmer, Carsten Baldauf

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Ultrafast generation and decay of a surface metal by L. Gierster, S. Vempati, J. Stähler

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Insightful classification of crystal structures using deep learning by Angelo Ziletti, Devinder Kumar, Matthias Scheffler, Luca M. Ghiringhelli

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Optical cycling of AlF molecules by S Hofsäss, M Doppelbauer, S C Wright, S Kray, B G Sartakov, J Pérez-Ríos, G Meijer, S Truppe

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Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides by Aliaksei Mazheika, Yang-Gang Wang, Rosendo Valero, Francesc Viñes, Francesc Illas, Luca M. Ghiringhelli, Sergey V. Levchenko, Matthias Scheffler

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Defects in oxide surfaces studied by atomic force and scanning tunneling microscopy by Thomas König, Georg H. Simon, Lars Heinke, Leonid Lichtenstein, Markus Heyde

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The Influence of the Chemical Potential on Defects and Function of Perovskites in Catalysis by Gregor Koch, Michael Hävecker, Pierre Kube, Andrey Tarasov, Robert Schlögl, Robert Schlögl, Annette Trunschke

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All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT by Honghui Shang, Nathaniel Raimbault, Patrick Rinke, Matthias Scheffler, Mariana Rossi, Christian Carbogno

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Stabilization of semiconductor surfaces through bulk dopants by Nikolaj Moll, Yong Xu, Oliver T Hofmann, Patrick Rinke

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Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes by Luca M Ghiringhelli, Philipp Gruene, Jonathan T Lyon, David M Rayner, Gerard Meijer, André Fielicke, Matthias Scheffler

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Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence by Thomas A. R. Purcell, Matthias Scheffler, Luca M. Ghiringhelli, Christian Carbogno

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Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory by Oliver T Hofmann, Viktor Atalla, Nikolaj Moll, Patrick Rinke, Matthias Scheffler

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Numerical quality control for DFT-based materials databases by Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler

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Isotope shifts in cadmium as a sensitive probe for physics beyond the standard model by B Ohayon, S Hofsäss, J E Padilla-Castillo, S C Wright, G Meijer, S Truppe, K Gibble, B K Sahoo

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Ultrafast lattice dynamics and electron–phonon coupling in platinum extracted with a global fitting approach for time-resolved polycrystalline diffraction data by Daniela Zahn, Hélène Seiler, Yoav William Windsor, Ralph Ernstorfer

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The diatomic molecular spectroscopy database by Xiangyue Liu, Stefan Truppe, Gerard Meijer, Jesús Pérez-Ríos

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A new design for a traveling-wave Zeeman decelerator: I. Theory by Tomislav Damjanović, Stefan Willitsch, Nicolas Vanhaecke, Henrik Haak, Gerard Meijer, Jean-Paul Cromiéres, Dongdong Zhang

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A new design for a traveling-wave Zeeman decelerator: II. Experiment by Tomislav Damjanović, Stefan Willitsch, Nicolas Vanhaecke, Henrik Haak, Gerard Meijer, JeanPaul Cromiéres, Dongdong Zhang

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Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms by Saswata Bhattacharya, Sergey V Levchenko, Luca M Ghiringhelli, Matthias Scheffler

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