Publications
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. A. R. 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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