Publications of Matthias Scheffler

Bi, S.: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. Humboldt Universität zu Berlin

Langer, M.F.: Machine Learning for Atomistic Modeling: Representations and Thermal Transport. Technische Universität Berlin

Ahmetcik, E.: Artificial intelligence for crystal structure prediction. Technische Universität Berlin

Dragoumi, M.: Quasiparticle energies from second-order perturbation theory. Freie Universität Berlin

Knoop, F.: Heat transport in strongly anharmonic solids from first principles. Humboldt-Universität zu Berlin

Leitherer, A.: Robust recognition and exploratory analysis of crystal structures using machine learning. Humboldt Universität Berlin

Lenz-Himmer, M.-O.: Towards efficient novel materials discovery: Acceleration of high-throughput calculations and semantic management of big data using ontologies. Humboldt-Universität Berlin

Regler, B.: Systematic identification of relevant features for the statistical modeling of materials properties of crystalline solids. Freie Universität Berlin

Yuan, Z.: Electrical conductivity from first principles. Humboldt-Universität zu Berlin

Zhou, Y.: Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. Technische Universität Berlin

Kokott, S.: First-principles Investigation of Small Polarons in Metal Oxides. Humboldt Universität Berlin

Ihrig, A.: 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. Freie Universität Berlin

Supady, A.: Exploring Molecular Conformational Space. Freie Universität Berlin

Knuth, F.: Strain and Stress: Derivation, Implementation, and Application to Organic Crystals. Freie Universität Berlin

Zhao, X.: Adsorbate-adsorbate interactions on metal and metal oxide surfaces: critical role in surface structures and reactions. Technische Universität Berlin

Atalla, V.: Density-functional theory and beyond for organic electronic materials. Technische Universität Berlin

Richter, N.: Charged point defects in oxides – a case study of MgO bulk and surface F centers. Technische Universität Berlin

Yan, Q.: Theoretical Study of Material and Device Properties of Group-III Nitrides. University of California Santa Barbara St. Barbara

Rossi, M.: Ab initio study of alanine-based polypeptide secondary-structure motifs in the gas phase. Technische Universität Berlin

Santra, B.: Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water. Technische Universität Berlin Berlin