publication

2024

Working Paper

Foppa, Lucas and Matthias Scheffler: Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups.

MPG.PuRe

pre-print

Working Paper

Higashi, Shougo, Yoshifumi Maegawa, Yasutomo Goto, Kazutoshi Miwa, Masahiro Yokoi, Naoko Takahashi, Satoru Kosaka, Daisuke Urushihara, Toru Asaka, Detre Teschner, Juan Velasco Vélez, Daniel Cruz, Raoul Blume, Robert Schlögl, Beatriz Roldan Cuenya and Axel Knop-Gericke: Increased Catalytic Activity of the Sabatier Reaction for Space Applications.

MPG.PuRe

DOI

pre-print

Working Paper

Lee, Ju Hyeon, Elahe Abdiha, Boris G. Sartakov, Gerard Meijer and Sandra Eibenberger: Full quantum state control of chiral molecules.

MPG.PuRe

pre-print

Working Paper

Moerman, Evgeny and Matthias Scheffler: Coupled-Cluster Theory for the Ground State and for Excitations.

MPG.PuRe

pre-print

Working Paper

Mom, Rik V., Nipon Deka, Denis Bernsmeier, Travis Jones, Erdem Irtem, Hanna Trzesniowski, Sheena Louisia, Kees E. Kolmeier, Mihaela Gorgoi and Patrick Zeller: Electrode-electrolyte interactions on oxide surfaces: the crucial role of surface redox chemistry.

MPG.PuRe

DOI

pre-print

Working Paper

Quan, J., Min-Ye Zhang, Matthias Scheffler and Christian Carbogno: Temperature-Dependent Electronic Spectral Functions From Band-Structure Unfolding.

MPG.PuRe

pre-print

Working Paper

Shiotari, Akitoshi, Jun Nishida, Adnan Hammud, Fabian Schulz, Martin Wolf, Takashi Kumagai and Melanie Müller: Picocavity-enhanced near-field optical microscopy with 1 nm resolution.

MPG.PuRe

DOI

pre-print

Working Paper

Tømterud, Martin, Sabrina D. Eder, Christin Büchner, Markus Heyde, Hans-Joachim Freund, Ingve Simonsen, Joseph R. Manson and Bodil Holst: Observation of the Boson Peak in a 2D Material.

MPG.PuRe

ZIP

Working Paper

Vinayakumar, Vineetha, Timo Wagner, Christian Marcks, Jacob Johny, Garlef Wartner, Marc F. Tesch, Ioannis Spanos, Ali Ghafari, Adarsh Jain, Oleg Prymak, Ignacio Sanjuán, Ahammed Suhail Odungat, Osama Anwar, Mohit Chatwani, Aneeta Jose, Vimanshu Chanda, Axel Knop-Gericke, Corina Andronescu, Anna K. Mechler, Nicolas Wöhrl and Doris Segets: Ni-Co-O anodes for the alkaline oxygen evolution reaction: Multistage electrode optimization and plasma-assisted activity enhancement enabled by a coherent workflow.

MPG.PuRe

DOI

pre-print

2023

Working Paper

Akkoush, Alaa, Yair Litman and Mariana Rossi: A Hybrid-DFT Study of Intrinsic Point Defects in MX₂ (M=Mo, W; X=S, Se) Monolayers.

MPG.PuRe

pre-print

Working Paper

Boley, Mario, Felix Luong, Simon Teshuva, Daniel F. Schmidt, Lucas Foppa and Matthias Scheffler: From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery.

MPG.PuRe

pre-print

Working Paper

Foppa, Lucas and Matthias Scheffler: Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance.

MPG.PuRe

pre-print

Working Paper

Lu, Shuaihua, Luca M. Ghiringhelli, Christian Carbogno, Jinlan Wang and Matthias Scheffler: On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials.

MPG.PuRe

pre-print

Working Paper

Schröder, Christian, Johann Riemensberger, Roman Kuzian, Marcus Ossiander, Dyonisios Potamianos, Francesco Allegrett, Luca Bignardi, Silvano Lizzit, Ayman Akil, Adrian Cavalieri, Dietrich Menzel, Stefan Neppl, Ralph Ernstorfer, Jürgen Braun, Hubert Ebert, Jan Minar, Wolfram Helml, Michael Jobst, Michael Gerl, Elisabeth Bothschafter, Andreas Kim, Konrad Hütten, Ulf Kleineberg, Maximilian Schnitzenbaumer, Johannes Barth, Peter Feulner, Eugene Krasovskii and Reinhard Kienberger: Attosecond dynamics of photoemission over a wide photon energy range.

MPG.PuRe

DOI

research-data

Working Paper

Speckhard, Daniel, Christian Carbogno, Luca M. Ghiringhelli, Sven Lubeck, Matthias Scheffler and Claudia Draxl: Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models.

MPG.PuRe

pre-print

2022

Working Paper

Landini, Elisabeth, Karsten Reuter and Harald Oberhofer: Machine-learning Based Screening of Lead-free Halide Double Perovskites for Photovoltaic Applications.

MPG.PuRe

pre-print

Working Paper

Schumann, T., T. Kleinke, L. Braun, N. Meyer, G. Mussler, J. Kampmeier, D. Grützmacher, E. Schmoranzerova, K. Olejník, H. Reichlová, C. Heiliger, C. Denker, J. Walowski, T. Kampfrath and M. Münzenberg: Circular photogalvanic effects in topological insulator/ferromagnet hybrid structures.

MPG.PuRe

pre-print

Working Paper

Trunk, Matthias, Guiping Li, Hüseyin Kücukkececi, David Burmeister, Martin Obermeier, Boubacar Tanda Bonkano, Matthias Schwalbe, Arne Thomas and Michael Bojdys: Sulfur- and boron-containing porous donor-acceptor polymers for photocatalytic hydrogen evolution.

MPG.PuRe

DOI

pre-print

2021

Working Paper

Boley, Mario and Matthias Scheffler: Learning Rules for Materials Properties and Functions.

MPG.PuRe

pre-print

Working Paper

Ghiringhelli, Luca M.: Interpretability of machine-learning models in physical sciences.

MPG.PuRe

pre-print