The NOMAD Laboratory
Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin
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Publications of the NOMAD Laboratory
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2021
Articles
- C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G.-M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, and X. Yang,
OPTIMADE: an API for exchanging materials data.
Scientific Data 8, 217 (2021); https://doi.org/10.1038/s41597-021-00974-z
Download: pdf - C. Carbogno and M. Scheffler,
Identifying novel thermal insulators in material space.
In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 42–43 (2021).
Download: pdf - C. Carbogno, V. Blum, S. Kokott, H. Lederer, A. Marek, F. Merz, M. Rampp, X. Ren and M. Scheffler,
Preparing electronic-structure theory for the exascale.
In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 47–49 (2021).
Download: pdf - C. Draxl, M. Scheidgen, T. Zastrow, R. Ritz, H. Lederer, S. Heinzel and M. Scheffler,
The NOMAD Laboratory
In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 50–51 (2021).
Download: pdf - A. Dutta, J. Vreeken, L.M. Ghiringhelli and T. Bereau,
Data-driven equation for drug-membrane permeability across drugs and membranes.
The Journal of Chemical Physics 154 (24), 244114 (2021); https://doi.org/10.1063/5.0053931
Download: pdf - A. Dutta, J. Vreeken, L.M. Ghiringhelli and T. Bereau,
Publisher’s Note: “Data-driven equation for drug-membrane permeability across drugs and membranes.”
J. J. chem. Phys. 154, 244114 (2021)]. The Journal of Chemical Physics 155 (3), 039901 (2021); https://doi.org/10.1063/5.0061875
Download: pdf - T. Esat, M. Knol, P. Leinen, M.F.B. Green, M. Esders, N. Friedrich, M. Maiworm, N. Ferri, P. Chmielniak, S. Sarwar, T. Deilmann, P. Krüger, H.H. Arefi, D. Corken, J. Gardner, K.T. Schütt, J. Rawson, P. Kögerler, M. Rohlfing, R. Findeisen, A. Tkatchenko, K.-R. Müller, R.J. Maurer, C. Wagner, R. Temirov and F.S. Tautz,
A standing molecule as a coherent single-electron field emitter.
In: 34th International Vacuum Nanoelectronics Conference (IVNC). (Eds.): S. Purcell and J.-P. Mazellier. IEEE, , 52–53 (2021). ISBN 978-1-6654-2589-6; https://doi.org/10.1109/IVNC52431.2021.9600722
Download: pdf - M. L. Evans, C. W. Andersen, S. Dwaraknath, M. Scheidgen, Á. Fekete, and D. Winston,
Optimade-Python-Tools: a Python library for serving and consuming materials data via OPTIMADE APIs.
Journal of Open Source Software 6 (65), 3458 (2021); https://doi.org/10.21105/joss.03458
Download: pdf - K. Fidanyan, I. Hamada and M. Rossi,
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
Advanced Theory and Simulations 4 (4), 2000241 (2021); https://doi.org/10.1002/adts.202000241
Download: pdf - L. Foppa, L.M. Ghiringhelli, F. Girgsdies, M. Hashagen, P. Kube, M. Hävecker, S. Carey, A. Tarasov, P. Kraus, F. Rosowski, R. Schlögl, A. Trunschke, and M. Scheffler,
Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence.
MRS Bulletin 46 (2021); https://doi.org/10.1557/s43577-021-00165-6
Download: pdf - L. Foppa and L. M. Ghiringhelli,
Identifying outstanding transition-metal-alloy heterogeneous catalysts for the oxygen reduction and evolution reactions via subgroup discovery.
Topics in Catalysis, published online 02. September 2021; https://doi.org/10.1007/s11244-021-01502-4
Download: pdf - L. M. Ghiringhelli,
An AI-toolkit to develop and share research into new materials.
Nature Review Physics 3, 724 (2021); https://doi.org/10.1038/s42254-021-00373-8
Download: pdf - C. Koenig, V. Krewald, M. Roemelt and M. Rossi (Eds.),
Special Issue: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL.
International Journal of Quantum Chemistry 121 (3), (2021); https://doi.org/10.1002/qua.26587
Download: pdf - S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler,
GIMS: Graphical Interface for Materials Simulations.
Journal of Open Source Software 6 (57), 2767 (2021); https://doi.org/10.21105/joss.02767
Download: pdf - M. Krynski and M. Rossi,
Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies.
npj Computational Materials 7, 169 (2021); https://doi.org/10.1038/s41524-021-00638-x
Download: pdf - A. Leitherer, A. Ziletti, and L.M. Ghiringhelli,
Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning.
Nature Communications 12, 6234 (2021); https://doi.org/10.1038/s41467-021-26511-5
Download: pdf - D. Maksimov, C. Baldauf and M. Rossi,
The conformational space of a flexible amino acid at metallic surfaces.
International Journal of Quantum Chemistry 121 (3), e26369 (2021); https://doi.org/10.1002/qua.26369
Download: pdf - A. Mazheika, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler,
Materials for turning greenhouse gases into useful chemicals and fuels: a route identified by high-throughput calculations and artificial intelligence.
In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 44–46 (2021).
Download: pdf - S. Park, H. Wang, T. Schultz, D. Shin, R. Ovsyannikov, M. Zacharias, D. Maksimov, M. Meissner, Y. Hasegawa, T. Yamaguchi, S. Kera, A. Aljarb, M. Hakami, L.-J. Li, V. Tung, P. Amsalem, M. Rossi and N. Koch,
Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures.
Advanced Materials 33 (29), 2008677 (2021); https://doi.org/10.1002/adma.202008677
Download: pdf - J.N. Pedroza-Montero, I.L. Garzón and H.E. Sauceda,
On the forbidden graphene’s ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes.
Communications Chemistry 4, 103 (2021); https://doi.org/10.1038/s42004-021-00540-z
Download: pdf - X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum, and M. Scheffler,
All-electron periodic G(0)W(0) implementation with numerical atomic orbital basis functions: Algorithm and benchmarks.
Phys. Rev. Materials 5, 013807 ( 2021); https://doi.org/10.1103/PhysRevMaterials.5.013807
Download: pdf - L. Schmidt-Mende, V. Dyakonov, S. Olthof, F. Ünlü, K. Moritz, T. Lê, S. Mathur, A. D. Karabanov, D. C. Lupascu, L. Herz, A. Hinderhofer, F. Schreiber, A. Chernikov, D. A. Egger, O. Shargaieva, C. Cocchi, E. Unger, M. Saliba, M. Malekshahi Byranvand, M. Kroll, F. Nehm, K. Leo, A. Redinger, J. Höcker, T. Kirchartz, J. Warby, E. Gutierrez-Partida, D. Neher, M. Stolterfoht, U. Würfel, M. Unmüssig, J. Herterich, C. Baretzky, J. Mohanraj, M. Thelakkat, C. Maheu, W. Jaegermann, T. Mayer, J. Rieger, T. Fauster, D. Niesner, F. Yang, S. Albrecht, T. Riedl, A. Fakharuddin, M. Vasilopoulou, Y. Vaynzof, D. Moia, J. Maier, M.Franckevi ̆cius, V. Gulbinas, R. A. Kerner, L. Zhao, B. P. Rand, N. Glück, T. Bein, F. Matteocci, L. Angelo Castriotta, A. Di Carlo, C. Draxl, and M. Scheffler,
Roadmap: Organic-inorganic hybrid perovskite semiconductors and devices.
APL Mater. 9, 109202 (2021); https://doi.org/10.1063/5.0047616
Download: pdf - H. Seiler, M. Krynski, D. Zahn, S. Hammer, Y.W. Windsor, T. Vasileiadis, J. Pflaum, R. Ernstorfer, M. Rossi and H. Schwoerer,
Nuclear dynamics of singlet exciton fission in pentacene single crystals.
Science Advances 7 (26), eabg0869 (2021); https://doi.org/10.1126/sciadv.abg0869
Download: pdf - L. Talirz, L.M. Ghiringhelli and B. Smit,
Trends in Atomistic Simulation Software Usage.
[Articlev1.0]. Living Journal of Computational Molecular Science 3 (1), 1–12 (2021); https://doi.org/10.33011/livecoms.3.1.1483
Download: pdf
2021
Master Thesis
- L. Bruce,
Discussion, implementation, and demonstration of AI-guided active workflows.
TU Berlin, 2021.
Reprint download: pdf - M.Oehlers,
Identifying exceptional data points inmaterials science using machine learning.
TU Berlin, 2021.
Reprint download: pdf
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