Journal Article (57)

2021
Journal Article
Andersen, C. W.; Armiento, R.; Blokhin, E.; Conduit, G. J.; Dwaraknath, S.; Evans, M. L.; Fekete, Á.; Gopakumar, A.; Gražulis, S.; Merkys, A. et al.; Mohamed, F. R.; Oses, C.; Pizzi, G.; Rignanese, G.-M.; Scheidgen, M.; Talirz, L.; Toher, C.; Winston, D.; Aversa, R.; Choudhary, K.; Colinet, P.; Curtarolo, S.; Di Stefano, D.; Draxl, C.; Er, S.; Esters, M.; Fornari, M.; Giantomassi, M.; Govoni, M.; Hautier, G.; Hegde, V.; Horton, M. K.; Huck, P.; Huhs, G.; Hummelshøj, J.; Kariryaa, A.; Kozinsky, B.; Kumbhar, S.; Liu, M.; Marzari, N.; Morris, A. J.; Mostofi, A. A.; Persson, K. A.; Petretto, G.; Purcell, T.; Ricci, F.; Rose, F.; Scheffler, M.; Speckhard, D.; Uhrin, M.; Vaitkus, A.; Villars, P.; Waroquiers, D.; Wolverton, C.; Wu, M.; Yang, X.: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021)
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Cautaerts, N.; Rauch, E. F.; Jeong, J.; Dehm, G.; Liebscher, C.: Investigation of the orientation relationship between nano-sized G-phase precipitates and austenite with scanning nano-beam electron diffraction using a pixelated detector. Scripta Materialia 201, 113930 (2021)
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De Falco, P.; Weinkamer, R.; Wagermaier, W.; Li, C.; Snow, T.; Terrill, N. J.; Gupta, H. S.; Goyal, P.; Stoll, M.; Benner, P. et al.; Fratzl, P.: Tomographic X-ray scattering based on invariant reconstruction: analysis of the 3D nanostructure of bovine bone. Journal of Applied Crystallography 54 (2), pp. 486 - 497 (2021)
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Dutta, A.; Vreeken, J.; Ghiringhelli, L. M.; Bereau, T.: Data-driven equation for drug-membrane permeability across drugs and membranes. The Journal of Chemical Physics 154 (24), 244114 (2021)
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Krynski, M.; Rossi, M.: Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies. npj Computational Materials, 169 (2021)
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Kühbach, M. T.; Bajaj, P.; Zhao, H.; Çelik, M. H.; Jägle, E. A.; Gault, B.: On strong-scaling and open-source tools for analyzing atom probe tomography data. npj Computational Materials 7 (1), 21 (2021)
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Li, Y.; Zhou, X.; Colnaghi, T.; Wei, Y.; Marek, A.; Li, H.; Bauer, S.; Rampp, M.; Stephenson, L.: Convolutional neural network-assisted recognition of nanoscale L12 ordered structures in face-centred cubic alloys. npj Computational Materials 7 (1), 8 (2021)
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Maksimov, D.; Baldauf, C.; Rossi, M.: The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry 121 (3), e26369 (2021)
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Seiler, H.; Krynski, M.; Zahn, D.; Hammer, S.; Windsor, Y. W.; Vasileiadis, T.; Pflaum, J.; Ernstorfer, R.; Rossi, M.; Schwoerer, H.: Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances 7 (26), eabg0869 (2021)
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Stoll, A.; Benner, P.: Machine Learning for Material Characterization with an Application for Predicting Mechanical Properties. GAMM-Mitteilungen: Special Issue: Scientific Machine Learning - Part I 44 (1), e202100003, 21 pages (2021)
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Wei, Y.; Varanasi, R. S.; Schwarz, T.; Gomell, L.; Zhao, H.; Larson, D. J.; Sun, B.; Liu, G.; Chen, H.; Raabe, D. et al.; Gault, B.: Machine-learning-enhanced time-of-flight mass spectrometry analysis. Patterns 2 (2), 100192 (2021)
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Zhu, L.-F.; Janßen, J.; Ishibashi, S.; Körmann, F.; Grabowski, B.; Neugebauer, J.: A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 187 (11), 110065 (2021)
2020
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Ashton, M. W.; Mishra, A.; Neugebauer, J.; Freysoldt, C.: Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 124 (17), 176801 (2020)
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Breen, A. J.; Stephenson, L.; Sun, B.; Li, Y.; Kasian, O.; Raabe, D.; Herbig, M.; Gault, B.: Solute hydrogen and deuterium observed at the near atomic scale in high-strength steel. Acta Materialia 188, pp. 108 - 120 (2020)
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Cao, G.; Ouyang, R.; Ghiringhelli, L. M.; Scheffler, M.; Liu, H.; Carbogno, C.; Zhang, Z.: Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 4 (3), 034204 (2020)
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Centi, A.; Dutta, A.; Parekh, S. H.; Bereau, T.: Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal 118 (6), pp. 1321 - 1332 (2020)
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Freysoldt, C.; Mishra, A.; Ashton, M. W.; Neugebauer, J.: Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B 102 (4), 045403 (2020)
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Giri, S. K.; Saalmann, U.; Rost, J. M.: Purifying Electron Spectra from Noisy Pulses with Machine Learning Using Synthetic Hamilton Matrices. Physical Review Letters 124 (11), 113201 (2020)
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Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020)
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Kühbach, M. T.; Roters, F.: Quantification of 3D spatial correlations between state variables and distances to the grain boundary network in full-field crystal plasticity spectral method simulations. Modelling and Simulation in Materials Science and Engineering 28, 055005 (2020)
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Litman, Y.; Behler, J.; Rossi, M.: Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 221, pp. 526 - 546 (2020)
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Penke, C.; Marek, A.; Vorwerk, C.; Draxl, C.; Benner, P.: High Performance Solution of Skew-symmetric Eigenvalue Problems with Applications in Solving the Bethe-Salpeter Eigenvalue Problem. Parallel Computing 96, 102639, 8 pages (2020)
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Sutton, C. A.; Boley, M.; Ghiringhelli, L. M.; Rupp, M.; Vreeken, J.; Scheffler, M.: Identifying domains of applicability of machine learning models for materials science. Nature Communications 11, 4428 (2020)
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Xian, R. P.; Acremann, Y.; Agustsson, S. Y.; Dendzik, M. R.; Bühlmann, K.; Curcio, D.; Kutnyakhov, D.; Pressacco, F.; Heber, M.; Dong, S. et al.; Pincelli, T.; Demsar, J.; Wurth, W.; Hofmann, P.; Wolf, M.; Scheidgen, M.; Rettig, L.; Ernstorfer, R.: An open-source, end-to-end workflow for multidimensional photoemission spectroscopy. Scientific Data 7, 442 (2020)
Journal Article
Zacharias, M.; Scheffler, M.; Carbogno, C.: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 102 (4), 045126 (2020)
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