Publications
Showing entries 341 - 360 out of 603
2012
Hintzsche LE, Fang C, Watts T, Marsman M, Jordan G, Lamers MWPE et al. Density functional theory study of the structural and electronic properties of amorphous silicon nitrides: Si3N4-x:H. Physical Review B. 2012;86(23):235204. doi: 10.1103/PhysRevB.86.235204
Nomura Y, Kaltak M, Nakamura K, Taranto C, Sakai S, Toschi A et al. Effective on-site interaction for dynamical mean-field theory. Physical Review B. 2012;86(8):085117 . doi: 10.1103/PhysRevB.86.085117
Jordan G, Marsman M, Kim Y-S, Kresse G. Fast iterative interior eigensolver for millions of atoms. Journal of Computational Physics. 2012;231(14):4836-4847. doi: 10.1016/j.jcp.2012.04.010
Marsman M, Jordan G, Hintzsche LE, Kim Y-S, Kresse G. Gaussian charge-transfer charge distributions for non-self-consistent electronic structure calculations. Physical Review B. 2012;85(11):115122. doi: 10.1103/PhysRevB.85.115122
Nagasako N, Asahi R, Hafner J. Ideal tensile and shear strength of a gum metal approximant: Ab initio density functional calculations. Physical Review B. 2012;85(2):24122. doi: 10.1103/PhysRevB.85.024122
Krajci M, Hafner J. Intermetallic Compound AlPd As a Selective Hydrogenation Catalyst: A DFT Study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2012;116(10):6307-6319. doi: 10.1021/jp212317u
Franchini C, Allegretti F. Low Dimensionality and Epitaxial Stabilization in Metal-Supported Oxide Nanostructures: Mnx Oy on Pd(100) Mnx Oy. In Functional Metal Oxide Nanostructures. Springer New York LLC. 2012. p. 209-237. (Springer Series in Materials Sciences). doi: 10.1007/978-1-4419-9931-3_10
Franchini C, Kovácik R, Marsman M, Sathyanarayana Murthy S, He J, Ederer C et al. Maximally localized Wannier functions in LaMnO3 within PBE plus U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for e(g) perovskites. Journal of Physics: Condensed Matter. 2012;24(23):235602. doi: 10.1088/0953-8984/24/23/235602
Kresse G, Marsman M, Hintzsche LE, Flage-Larsen E. Optical and electronic properties of Si(3)N(4) and alpha-SiO(2). Physical Review B. 2012;85(4):045205. doi: 10.1103/PhysRevB.85.045205
Gruber C, Bedolla Velazquez P, Redinger J, Mohn P, Marsman M. p-electron magnetism in doped BaTiO3−xMx (M=C, N, B). Europhysics Letters. 2012;97(6):67008. doi: 10.1209/0295-5075/97/67008
Blonski P, Hafner J. Pt on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations. Journal of Chemical Physics. 2012;136(7):074701. doi: 10.1063/1.3684891
Blonski P, Hafner J. Pt-3 and Pt-4 clusters on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations. Journal of Chemical Physics. 2012;137(4):044710. doi: 10.1063/1.4737885
Franchini C, Janotti A, Varley JB, Van de Walle CG. Role of self-trapping in luminescence and p-type conductivity of wide-band-gap oxides. Physical Review B. 2012;85(8):081109(R). doi: 10.1103/PhysRevB.85.081109
Starke R, Kresse G. Self-consistent Green function equations and the hierarchy of approximations for the four-point propagator. Physical Review B. 2012;85(7):075119. doi: 10.1103/PhysRevB.85.075119
Benedek R, Thackeray MM, Low J, Bucko T. Simulation of Aqueous Dissolution of Lithium Manganate Spinel from First Principles. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2012;116(6):4050-4059. doi: 10.1021/jp208793k
Bucko T, Hafner J, Lebegue S, Angyan JG. Spin crossover transition of Fe(phen)(2)(NCS)(2): periodic dispersion-corrected density-functional study. Physical Chemistry Chemical Physics. 2012;14(16):5389-5396. doi: 10.1039/c2cp40111h
He J, Chen M, Chen X-Q, Franchini C. Structural transitions and transport-half-metallic ferromagnetism in LaMnO3 at elevated pressure. Physical Review B. 2012;85(19):195135. doi: 10.1103/PhysRevB.85.195135
Göltl F, Hafner J. Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics. Journal of Chemical Physics. 2012;136(6):064501. doi: 10.1063/1.3676408
Göltl F, Hafner J. Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. II. Electronic structure and photoluminescence spectra. Journal of Chemical Physics. 2012;136(6):064502. doi: 10.1063/1.3676409
Göltl F, Hafner J. Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates. Journal of Chemical Physics. 2012;136(6):064503. doi: 10.1063/1.3676410
Showing entries 341 - 360 out of 603