Publications of Matthias Scheffler

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

Rossi, M., V. Blum, P. Kupser, G.von Helden, F. Bierau, K. Pagel, G. Meijer and M. Scheffler: 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), 3465–3470 (2010).

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

Wu, H., A. Stroppa, S. Sakong, S. Picozzi, M. Scheffler and P. Kratzer: 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., P. Rinke, M. Scheffler and C.G. Van de Walle: Role of strain in polarization switching in semipolar InGaN/GaN quantum wells. Applied Physics Letters 97, 181102 (2010).

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

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

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

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

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

Hülsen, B., M. Scheffler and P. Kratzer: 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., M. Scheffler and P. Kratzer: 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. and M. Scheffler: Density functional theory study of the conformational space of an infinitely long polypeptide chain. Journal of Chemical Physics 131 (8), 085104–1-085104–5 (2009).

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

Kratzer, P., A. Chakrabarti, Q.K.K. Liu and M. Scheffler: 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., S. Matera, M. Scheffler, K. Reuter and H. Metiu: Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science 603 (10-12), 1724–1730 (2009).

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

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

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

Richter, M., S. Butscher, N. Bücking, F. Milde, C. Weber, P. Kratzer, M. Scheffler and A. Knorr: 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, 281–292 (2009).