Publications of Matthias Scheffler
All genres
Thesis - Diploma (1)
2006
Thesis - Diploma
Polymerization of Carbon Nitride - experimental and theoretical investigation. Diploma, Freie Universität, Berlin (2006)
Thesis - Master (5)
2022
Thesis - Master
Identifying descriptors for the in-silico, high-throughput discovery of the thermal insulators for thermoelectric applications. Master, Technische Universität, Darmstadt (2022)
2021
Thesis - Master
Discussion, implementation and demonstration of AI-guided active workflows. Master, Technische Universität, Darmstadt (2021)
Thesis - Master
Identifying exceptional data points in materials science using machine learning. Master, Technische Universität, Berlin (2021)
2016
Thesis - Master
Machine Learning of the Stability of Octet Binaries. Master, Technische Universität, Berlin (2016)
Thesis - Master
First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques. Master, Technische Universität, Berlin (2016)
Thesis - Bachelor (1)
2018
Thesis - Bachelor
Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. Bachelor, Technische Universität, Berlin (2018)
Working Paper (13)
2024
Working Paper
CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI. (2024)
Working Paper
Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups. (2024)
Working Paper
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms. (2024)
2023
Working Paper
From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery. (2023)
Working Paper
Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance. (2023)
Working Paper
On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials. (2023)
Working Paper
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models. (2023)
2021
Working Paper
Learning Rules for Materials Properties and Functions. (2021)
2019
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)
Working Paper
Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces. (2019)
2018
Working Paper
Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing. (2018)
2016
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.
Working Paper
Three European Centers of Excellence in Computational Science. Psi-k Scientific Highlight Of The Month (133) pp. 1 - 13 (2016), 13 pp.