Publications of Matthias Scheffler

Lenz-Himmer, M.-O.; Scheffler, M.: Towards efficient novel materials discovery: Acceleration of high-throughput calculations and semantic management of big data using ontologies. Dissertation, Humboldt-Universität, Berlin (2022)

Zhou, Y.: Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. Dissertation, Technische Universität, Berlin (2020)

Kokott, S.: First-principles Investigation of Small Polarons in Metal Oxides. Dissertation, Humboldt Universität, Berlin (2018)

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. Dissertation, Freie Universität, Berlin (2017)

Supady, A.: Exploring Molecular Conformational Space. Dissertation, Freie Universität, Berlin (2016)

Zhao, X.: Adsorbate-adsorbate interactions on metal and metal oxide surfaces: critical role in surface structures and reactions. Dissertation, Technische Universität, Berlin (2015)

Knuth, F.: Strain and Stress: Derivation, Implementation, and Application to Organic Crystals. Dissertation, Freie Universität, Berlin (2015)

Richter, N.: Charged point defects in oxides – a case study of MgO bulk and surface F centers. Dissertation, Technische Universität, Berlin (2013)

Atalla, V.: Density-functional theory and beyond for organic electronic materials. Dissertation, Technische Universität, Berlin (2013)

Yan, Q.: Theoretical Study of Material and Device Properties of Group-III Nitrides. Dissertation, University of California Santa Barbara, St. Barbara (2012)

Rossi, M.: Ab initio study of alanine-based polypeptide secondary-structure motifs in the gas phase. Dissertation, Technische Universität, Berlin (2011)

Santra, B.: Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in Water. Dissertation, Technische Universität Berlin, Berlin (2010)

Li, B.: Density-functional theory and quantum chemistry studies on "dry" and "wet" NaCl(001). Dissertation, Technische Universität, Berlin (2008)

Li, X.: All electron G₀W₀ code based on FP-(L)APW+lo and applications. Dissertation, Freie Universität, Berlin (2008)

Kleinsorge, A.: Tight-Binding Simulationen von InAs/GaAs Quantenpunkten. Dissertation, Technische Universiät Berlin, Berlin (2008)

Bücking, N.: Optical excitation and electron relaxation dynamics at semiconductor surfaces - A combined approach of density functional and density matrix theory applied to the silicon (001) surface. Dissertation, Technische Universität, Berlin (2007)

Freysoldt, C.: Ultrathin insulator films from first principles: a ground and excited-state perspective. Dissertation, Freie Universität, Berlin (2007)

Hammerschmidt, T.: Growth simulations of InAs/GaAs quantum dots. Dissertation, Technische Universität, Berlin (2006)

Hortamani, M.: Theory of adsorption, diffusion and spinpolarization of Mn on Si(001) and Si(111) substrates. Dissertation, Freie Universität, Berlin (2006)

Eggert, P.: Theoretische Untersuchung von Vielteilcheneffekten auf Silizium-Halbleiteroberflächen. Dissertation, Freie Universität, Berlin (2005)