Publications of Matthias Scheffler
All genres
Thesis - Bachelor (1)
921.
Thesis - Bachelor
Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. Bachelor, Technische Universität, Berlin (2018)
Working Paper (14)
922.
Working Paper
Materials Database from All-electron Hybrid Functional DFT Calculations. (2025)
923.
Working Paper
: Workflows for Artificial Intelligence. (2024)
924.
Working Paper
Temperature-Dependent Electronic Spectral Functions From Band-Structure Unfolding. (2024)
925.
Working Paper
Coupled-Cluster Theory for the Ground State and for Excitations. (2024)
926.
Working Paper
From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery. (2023)
927.
Working Paper
Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance. (2023)
928.
Working Paper
On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials. (2023)
929.
Working Paper
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models. (2023)
930.
Working Paper
Learning Rules for Materials Properties and Functions. (2021)
931.
Working Paper
Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces. (2019)
932.
Working Paper
The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search. (2019)
933.
Working Paper
Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing. (2018)
934.
Working Paper
Three European Centers of Excellence in Computational Science. Psi-k Scientific Highlight Of The Month (133) pp. 1 - 13 (2016), 13 pp.
935.
Working Paper
Towards a Common Format for Computational Materials Science Data. Psi-k Scientific Highlight Of The Month (131) pp. 1 - 16 (2016), 16 pp.
Issue (1)
936.
Issue
Focus on Advances in Surface and Interface Science (Special issue). New Journal of Physics 9 (2007)
Editorial (1)
937.
Editorial
: Shared Metadata for Data-Centric Materials Science. Scientific Data 10, 626 (2023)