Publications
Showing entries 381 - 400 out of 636
2012
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 XQ, 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
Franchini C, Li F, Surnev SL, Podloucky R, Allegretti F, Netzer FP. Tailor-made ultrathin manganese oxide nanostripes: 'magic widths' on Pd(1 1 N) terraces. Journal of Physics: Condensed Matter. 2012;24(4):042001. doi: 10.1088/0953-8984/24/4/042001
Krajci M, Hafner J. The (210) surface of intermetallic B20 compound GaPd as a selective hydrogenation catalyst: A DFT study. Journal of Catalysis. 2012;295:70-80. doi: 10.1016/j.jcat.2012.07.025
Göltl F, Grüneis A, Bucko T, Hafner J. Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Moller-Plesset perturbation theory. Journal of Chemical Physics. 2012;137(11):114111. doi: 10.1063/1.4750979
2011
Krajci M, Hafner J. Surface structures of complex intermetallic compounds: An ab initio DFT study for the (100) surface of o-Al(13)Co(4). Physical Review B. 2011 Sept 1;84(11):115410. doi: 10.1103/PhysRevB.84.115410
Bucko T, Tunega D, Angyan JG, Hafner J. Ab Initio Study of Structure and Interconversion of Native Cellulose Phases. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2011;115(35):10097-10105. doi: 10.1021/jp205827y
Ma J, Michaelides A, Alfe D, Schimka L, Kresse G, Wang E. Adsorption and diffusion of water on graphene from first principles. Physical Review B. 2011;84(3):033402. doi: 10.1103/PhysRevB.84.033402
Göltl F, Hafner J. Alkane adsorption in Na-exchanged chabazite: The influence of dispersion forces. Journal of Chemical Physics. 2011;134(6):064102. doi: 10.1063/1.3549815
Showing entries 381 - 400 out of 636