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Oscar P Bruno, Agustin G Fernandez-Lado
This paper presents a full-spectrum Green-function methodology (which is valid, in particular, at and around Wood-anomaly frequencies) for evaluation of scattering by periodic arrays of cylinders of arbitrary cross section-with application to wire gratings, particle arrays and reflectarrays and, indeed, general arrays of conducting or dielectric bounded obstacles under both transverse electric and transverse magnetic polarized illumination. The proposed method, which, for definiteness, is demonstrated here for arrays of perfectly conducting particles under transverse electric polarization, is based on the use of the shifted Green-function method introduced in a recent contribution (Bruno & Delourme 2014 J...
March 2017: Proceedings. Mathematical, Physical, and Engineering Sciences
Florian Göltl, Jürgen Hafner
The importance of dispersion forces for the correct description of the adsorption of short alkanes in Na-exchanged and purely siliceous chabazite has been investigated at different levels of theory: (i) standard density-functional (DFT) calculations using the Perdew, Burke, and Ernzerhof (PBE) exchange-correlation functional in the generalized gradient approximation, (ii) dispersion corrections based on empirical force fields according to Grimme [J. Computat. Chem. 134, 1463 (2004)- PBE-d], (iii) calculations based on the van der Waals density functional (vdW-DF) proposed by Dion et al...
February 14, 2011: Journal of Chemical Physics
B Das, H Meirovitch, I M Navon
Energy minimization plays an important role in structure determination and analysis of proteins, peptides, and other organic molecules; therefore, development of efficient minimization algorithms is important. Recently, Morales and Nocedal developed hybrid methods for large-scale unconstrained optimization that interlace iterations of the limited-memory BFGS method (L-BFGS) and the Hessian-free Newton method (Computat Opt Appl 2002, 21, 143-154). We test the performance of this approach as compared to those of the L-BFGS algorithm of Liu and Nocedal and the truncated Newton (TN) with automatic preconditioner of Nash, as applied to the protein bovine pancreatic trypsin inhibitor (BPTI) and a loop of the protein ribonuclease A...
July 30, 2003: Journal of Computational Chemistry
S Matis, Y Xu, M Shah, X Guan, J R Einstein, R Mural, E Uberbacher
Detection of RNA polymerase II promoters and polyadenylation sites helps to locate gene boundaries and can enhance accurate gene recognition and modeling in genomic DNA sequence. We describe a system which can be used to detect polyadenylation sites and thus delineate the 3' boundary of a gene, and discuss improvements to a system first described in Matis et al. (1995) [Matis S., Shah M., Mural R. J. & Uberbacher E.C. (1995) Proc. First Wrld Conf. Computat. Med., Public Hlth, Biotechnol. (Wrld Sci.) (in press)...
March 1996: Computers & Chemistry
M Lech, M Sanecki
No abstract text is available yet for this article.
July 1972: Ginekologia Polska
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