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We extend the recently developed converse NMR approach [Thonhauser et al., J. Chem. Phys. 131, 101101 (2009)] such that it can be used in conjunction with norm-conserving, nonlocal pseudopotentials. This extension permits the efficient ab initio calculatio ...
In order to determine the orbital characters on the various Fermi surface pockets of the Fe-based superconductors Ba0.6K0.4Fe2As2 and FeSe0.45Te0.55, we introduce a method to calculate photoemission matrix elements. We compare our simulations to experiment ...
We introduce a systematic and practical design for steerable wavelet frames in 3D. Our steerable wavelets are obtained by applying a 3D version of the generalized Riesz transform to a primary isotropic wavelet frame. The novel transform is self-reversible ...
Institute of Electrical and Electronics Engineers2012
In recent years, we have observed spectacular advancements in the area of nano-circuits and systems at several levels, from the fabrication material and device levels to the system and application levels. New emerging materials provide us with a wealth of ...
The growth of fullerene nanocrystals, composed of only C-60, only C-70, or a mixture of both fullerenes, has been investigated by scanning tunneling microscopy (STM). The nanocrystals, formed on a NaCl ultrathin layer partially covering a Au(111) surface, ...
In this paper we introduce a 3D wavelet frame that has the key property of steerability. The proposed wavelet frame relies on the combination of a 3D isotropic wavelet transform with the 3D Riesz operator which brings steerability to the pyramid. The novel ...
Ieee Service Center, 445 Hoes Lane, Po Box 1331, Piscataway, Nj 08855-1331 Usa2011
In this paper we introduce a 3D wavelet frame that has the key property of steerability. The proposed wavelet frame relies on the combination of a 3D isotropic wavelet transform with the 3D Riesz operator which brings steerability to the pyramid. The novel ...
The base hydrolysis reaction of Co(NH3)5Cl2+ was investigated using density functional theory and molecular orbital methods. Geometries and energies of conjugate bases, intermediates, transition states, and minimum energy crossing points were computed. For ...
With the increasing cognition of the importance of organic molecules, they are widely applied in printing, biological and pharmacological fields, because of their special capabilities of harvesting solar light, scavenging free radicals, and chelating metal ...
An extensive redistribution of spin density in TBrPP-Co molecules adsorbed on a Cu(111) surface is investigated by monitoring Kondo resonances at different locations on single molecules. Remarkably, the width of the Kondo resonance is found to be much larg ...