Publications of Matthias Scheffler

Piccinin, S.; Zafeiratos, S.; Stampfl, C.; Hansen, T. W.; Hävecker, M.; Teschner, D.; Bukhtiyarov, V. I.; Girgsdies, F.; Knop-Gericke, A.; Schlögl, R. et al.; Scheffler, M.: Alloy catalyst in a reactive environment: The example of Ag-Cu particles for ethylene epoxidation. Physical Review Letters 104 (3), 035503 (2010)

Rossi, M.; Blum, V.; Kupser, P.; Helden, G. v.; Bierau, F.; Pagel, K.; Meijer, G.; Scheffler, M.: Secondary Structure of Ac-Ala_n-LysH⁺ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not? The Journal of Physical Chemistry Letters 1 (24), pp. 3465 - 3470 (2010)

Tkatchenko, A.; Romaner, L.; Hofmann, O. T.; Zojer, E.; Ambrosch-Draxl, C.; Scheffler, M.: Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces. MRS Bulletin 35 (6), pp. 435 - 442 (2010)

Wu, H.; Stroppa, A.; Sakong, S.; Picozzi, S.; Scheffler, M.; Kratzer, P.: Magnetism in C- or N-doped MgO and ZnO: A Density-Functional Study of Impurity Pairs. Physical Review Letters 105 (26), 267203 (2010)

Yan, Q.; Rinke, P.; Scheffler, M.; Van de Walle, C. G.: Role of strain in polarization switching in semipolar InGaN/GaN quantum wells. Applied Physics Letters 97, 181102 (2010)

Blum, V.; Gehrke, R.; Hanke, F.; Havu, P.; Havu, V.; Ren, X.; Reuter, K.; Scheffler, M.: Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications 180, pp. 2175 - 2196 (2009)

Carlsson, J. M.; Hanke, F.; Linic, S.; Scheffler, M.: Two-step mechanism for low-temperature oxidation of vacancies in graphene. Physical Review Letters 102 (16), 166104 (2009)

Carrasco, J.; Michaelides, A.; Scheffler, M.: Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces. The Journal of Chemical Physics 130 (18), pp. 184707-1 - 184707-11 (2009)

Freysoldt, C.; Rinke, P.; Scheffler, M.: Controlling polarization at insulating surfaces: Quasiparticle calculations for molecules adsorbed on insulator films. Physical Review Letters 103 (5), pp. 056803-1 - 056803-4 (2009)

Havu, V.; Blum, V.; Havu, P.; Scheffler, M.: Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions. Journal of Computational Physics 228 (22), pp. 8367 - 8370 (2009)

Hülsen, B.; Scheffler, M.; Kratzer, P.: Structural stability and magnetic and electronic properties of Co₂MnSi(001)/MgO heterostructures: A density-functional theory study. Physical Review Letters 103 (4), 046802 (2009)

Hülsen, B.; Scheffler, M.; Kratzer, P.: Thermodynamics of the Heusler alloy Co_2-xMn_1+xSi: A combined density functional theory and cluster expansion study. Physical Review B 79 (9), 094407 (2009)

Ireta, J.; Scheffler, M.: Density functional theory study of the conformational space of an infinitely long polypeptide chain. Journal of Chemical Physics 131 (8), pp. 085104-1 - 085104-5 (2009)

Jiang, H.; Gómez-Abal, R. I.; Rinke, P.; Scheffler, M.: Localized and itinerant states in lanthanide oxides united by GW @ LDA + U. Physical Review Letters 102 (12), 126403 (2009)

Kratzer, P.; Chakrabarti, A.; Liu, Q. K. K.; Scheffler, M.: Theory of shape evolution of InAs quantum dots on In_0:5Ga_0:5As/InP(001) substrate. New Journal of Physics 11, 073018 (2009)

Meskine, H.; Matera, S.; Scheffler, M.; Reuter, K.; Metiu, H.: Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science 603 (10-12), pp. 1724 - 1730 (2009)

Mulakaluri, N.; Pentcheva, R.; Wieland, M.; Moritz, W.; Scheffler, M.: Partial dissociation of water on Fe₃O₄(001): Adsorbate induced charge and orbital order. Physical Review Letters 103 (17), 176102 (2009)

Piccinin, S.; Stampfl, C.; Scheffler, M.: Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study. Surface Science 603 (10-12), pp. 1467 - 1475 (2009)

Ren, X.; Rinke, P.; Scheffler, M.: Exploring the random phase approximation: Application to CO adsorbed on Cu(111). Physical Review B 80 (4), 045402 (2009)

Richter, M.; Butscher, S.; Bücking, N.; Milde, F.; Weber, C.; Kratzer, P.; Scheffler, M.; Knorr, A.: Theory of ultrafast dynamics of electron-phonon interactions in two dimensional electron gases: Semiconductor quantum wells, surfaces and graphene. Advances in Solid State Physics 48, pp. 281 - 292 (2009)