Publications of Matthias Scheffler

Marom, N.; Tkatchenko, A.; Scheffler, M.; Kronik, L.: Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers. Journal of Chemical Theory and Computation 6 (1), pp. 81 - 90 (2010)

Hashemifar, S. J.; Kratzer, P.; Scheffler, M.: Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study. Physical Review B 82 (21), 214417 (2010)

Piccinin, S.; Nguyen, N. L.; Stampfl, C.; Scheffler, M.: First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles. Journal of Materials Chemistry 20, pp. 10521 - 10527 (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)

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)

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)

Santra, B.; Michaelides, A.; Scheffler, M.: Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations. The Journal of Chemical Physics 131 (12), pp. 124509-1 - 124509-9 (2009)

Yan, Q.; Rinke, P.; Scheffler, M.; Van de Walle, C. G.: Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN. Applied Physics Letters 95 (12), 121111 (2009)

Tkatchenko, A.; DiStasio, R. A.; Head-Gordon, M.; Scheffler, M.: Dispersion-corrected Møller-Plesset second-order perturbation theory. Journal of Chemical Physics 131 (9), pp. 094106-1 - 094106-7 (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)

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)

Schnadt, J.; Knudsen, J.; Hu, X. L.; Michaelides, A.; Vang, R. T.; Reuter, K.; Li, Z.; Lægsgaard, E.; Scheffler, M.; Besenbacher, F.: Experimental and theoretical study of oxygen adsorption structures on Ag(111). Physical Review B 80 (7), 075424 (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)

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)

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)

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)

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)

Richter, M.; Carmele, A.; Butscher, S.; Bücking, N.; Milde, F.; Kratzer, P.; Scheffler, M.; Knorr, A.: Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wells. Journal of Applied Physics 105 (12), 122409 (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)