Publications of Matthias Scheffler
All genres
Journal Article (603)
2010
Journal Article
104 (3), 035503 (2010)
Alloy catalyst in a reactive environment: The example of Ag-Cu particles for ethylene epoxidation. Physical Review Letters
Journal Article
1 (24), pp. 3465 - 3470 (2010)
Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not? The Journal of Physical Chemistry Letters
Journal Article
35 (6), pp. 435 - 442 (2010)
Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces. MRS Bulletin
Journal Article
105 (26), 267203 (2010)
Magnetism in C- or N-doped MgO and ZnO: A Density-Functional Study of Impurity Pairs. Physical Review Letters
Journal Article
97, 181102 (2010)
Role of strain in polarization switching in semipolar InGaN/GaN quantum wells. Applied Physics Letters 2009
Journal Article
180, pp. 2175 - 2196 (2009)
Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications
Journal Article
102 (16), 166104 (2009)
Two-step mechanism for low-temperature oxidation of vacancies in graphene. Physical Review Letters
Journal Article
130 (18), pp. 184707-1 - 184707-11 (2009)
Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces. The Journal of Chemical Physics
Journal Article
103 (5), pp. 056803-1 - 056803-4 (2009)
Controlling polarization at insulating surfaces: Quasiparticle calculations for molecules adsorbed on insulator films. Physical Review Letters
Journal Article
228 (22), pp. 8367 - 8370 (2009)
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions. Journal of Computational Physics
Journal Article
103 (4), 046802 (2009)
Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: A density-functional theory study. Physical Review Letters
Journal Article
79 (9), 094407 (2009)
Thermodynamics of the Heusler alloy Co2-xMn1+xSi: A combined density functional theory and cluster expansion study. Physical Review B
Journal Article
131 (8), pp. 085104-1 - 085104-5 (2009)
Density functional theory study of the conformational space of an infinitely long polypeptide chain. Journal of Chemical Physics
Journal Article
102 (12), 126403 (2009)
Localized and itinerant states in lanthanide oxides united by GW @ LDA + U. Physical Review Letters
Journal Article
11, 073018 (2009)
Theory of shape evolution of InAs quantum dots on In0:5Ga0:5As/InP(001) substrate. New Journal of Physics
Journal Article
603 (10-12), pp. 1724 - 1730 (2009)
Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science
Journal Article
103 (17), 176102 (2009)
Partial dissociation of water on Fe3O4(001): Adsorbate induced charge and orbital order. Physical Review Letters
Journal Article
603 (10-12), pp. 1467 - 1475 (2009)
Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study. Surface Science
Journal Article
80 (4), 045402 (2009)
Exploring the random phase approximation: Application to CO adsorbed on Cu(111). Physical Review B
Journal Article
48, pp. 281 - 292 (2009)
Theory of ultrafast dynamics of electron-phonon interactions in two dimensional electron gases: Semiconductor quantum wells, surfaces and graphene. Advances in Solid State Physics