Publications of Matthias Scheffler
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Thesis - PhD (37)
2023
Thesis - PhD
Bi, Sheng: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework.
Thesis - PhD
Langer, Marcel Florin: Machine Learning for Atomistic Modeling: Representations and Thermal Transport.
2022
Thesis - PhD
Ahmetcik, Emre: Artificial intelligence for crystal structure prediction.
Thesis - PhD
Dragoumi, Maria: Quasiparticle energies from second-order perturbation theory.
Thesis - PhD
Knoop, Florian: Heat transport in strongly anharmonic solids from first principles.
Thesis - PhD
Leitherer, Andreas: Robust recognition and exploratory analysis of crystal structures using machine learning.
Thesis - PhD
Lenz-Himmer, Maja-Olivia: Towards efficient novel materials discovery: Acceleration of high-throughput calculations and semantic management of big data using ontologies.
Thesis - PhD
Regler, Benjamin: Systematic identification of relevant features for the statistical modeling of materials properties of crystalline solids.
Thesis - PhD
Yuan, Zhenkun: Electrical conductivity from first principles.
2020
Thesis - PhD
Zhou, Yuanyuan: Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method.
2018
Thesis - PhD
Kokott, Sebastian: First-principles Investigation of Small Polarons in Metal Oxides.
2017
Thesis - PhD
Ihrig, Arvid: Lower-scaling advanced correlation methods with local Resolution of Identity strategies: A large-scale parallel and in-memory Laplace-Transformed MP2 for both molecular and periodic systems.
2016
Thesis - PhD
Supady, Adriana: Exploring Molecular Conformational Space.
2015
Thesis - PhD
Knuth, Franz: Strain and Stress: Derivation, Implementation, and Application to Organic Crystals.
Thesis - PhD
Zhao, Xunhua: Adsorbate-adsorbate interactions on metal and metal oxide surfaces: critical role in surface structures and reactions.
2013
Thesis - PhD
Atalla, Viktor: Density-functional theory and beyond for organic electronic materials.
Thesis - PhD
Richter, Norina: Charged point defects in oxides – a case study of MgO bulk and surface F centers.
2012
Thesis - PhD
Yan, Qimin: Theoretical Study of Material and Device Properties of Group-III Nitrides.
2011
Thesis - PhD
Rossi, Mariana: Ab initio study of alanine-based polypeptide secondary-structure motifs in the gas phase.
2010
Thesis - PhD
Santra, Biswajit: Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water.