Publications of Matthias Scheffler
All genres
Journal Article (605)
2010
Journal Article
Myrach, Philipp, Niklas Nilius, Sergey V. Levchenko, Anastasia Gonchar, Thomas Risse, , , Wiebke Frandsen, Raimund Horn, Hans-Joachim Freund, Robert Schlögl and Matthias Scheffler: Temperature-Dependent Morphology, Magnetic and Optical Properties of Li-Doped MgO.
Journal Article
, , and Matthias Scheffler: First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles.
Journal Article
, Spiros Zafeiratos, , Thomas W. Hansen, Michael Hävecker, Detre Teschner, , Frank Girgsdies, Axel Knop-Gericke, Robert Schlögl and Matthias Scheffler: Alloy catalyst in a reactive environment: The example of Ag-Cu particles for ethylene epoxidation.
Journal Article
Rossi, Mariana, Volker Blum, Peter Kupser, Gert von Helden, Frauke Bierau, , Gerard Meijer and Matthias Scheffler: Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not?
Journal Article
Tkatchenko, Alexandre, , , , and Matthias Scheffler: Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces.
Journal Article
, , , , Matthias Scheffler and : Magnetism in C- or N-doped MgO and ZnO: A Density-Functional Study of Impurity Pairs.
Journal Article
, Patrick Rinke, Matthias Scheffler and : Role of strain in polarization switching in semipolar InGaN/GaN quantum wells.
2009
Journal Article
Blum, Volker, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xingou Ren, Karsten Reuter and Matthias Scheffler: Ab initio molecular simulations with numeric atom-centered orbitals.
Journal Article
Carlsson, Johan M., Felix Hanke, Suljo Linic and Matthias Scheffler: Two-step mechanism for low-temperature oxidation of vacancies in graphene.
Journal Article
Carrasco, Javier, Angelos Michaelides and Matthias Scheffler: Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces.
Journal Article
Freysoldt, Christoph, Patrick Rinke and Matthias Scheffler: Controlling polarization at insulating surfaces: Quasiparticle calculations for molecules adsorbed on insulator films.
Journal Article
Havu, Ville, Volker Blum, Paula Havu and Matthias Scheffler: Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions.
Journal Article
Hülsen, Björn, Matthias Scheffler and : Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: A density-functional theory study.
Journal Article
Hülsen, Björn, Matthias Scheffler and : Thermodynamics of the Heusler alloy Co2-xMn1+xSi: A combined density functional theory and cluster expansion study.
Journal Article
Ireta, Joel and Matthias Scheffler: Density functional theory study of the conformational space of an infinitely long polypeptide chain.
Journal Article
Jiang, Hong, Ricardo I. Gómez-Abal, Patrick Rinke and Matthias Scheffler: Localized and itinerant states in lanthanide oxides united by GW @ LDA + U.
Journal Article
, , and Matthias Scheffler: Theory of shape evolution of InAs quantum dots on In0:5Ga0:5As/InP(001) substrate.
Journal Article
Meskine, Hakim, Sebastian Matera, Matthias Scheffler, Karsten Reuter and Horia Metiu: Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations.
Journal Article
Mulakaluri, Narasimham, , , and Matthias Scheffler: Partial dissociation of water on Fe3O4(001): Adsorbate induced charge and orbital order.
Journal Article
, and Matthias Scheffler: Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study.