نتایج جستجو برای: electron localization function

تعداد نتایج: 1602634  

Journal: :journal of sciences islamic republic of iran 0

axial distributions of plasma and floating potentials, electron number density and the electron energy distribution function (eedf) have been measured in the double layer (dl) region of an he discharge constriction. excitation processes in the constriction region are studied. using a linearization method for the nonstationary balance equations and choosing appropriate discharge conditions, the ...

Journal: :The Journal of chemical physics 2008
Joseph E Subotnik Sina Yeganeh Robert J Cave Mark A Ratner

This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in e...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه شیراز - دانشکده علوم 1391

in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...

Journal: :MEMOIRS OF THE GRADUATE SCHOOLS OF ENGINEERING AND SYSTEM INFORMATICS KOBE UNIVERSITY 2014

Journal: :Micron 2008
M P Oxley S J Pennycook

Aberration correction of the probe forming optics of the scanning transmission electron microscope has allowed the probe-forming aperture to be increased in size, resulting in probes of the order of 1 A in diameter. The next generation of correctors promise even smaller probes. Improved spectrometer optics also offers the possibility of larger electron energy loss spectrometry detectors. The lo...

2016
Isao Tomita

Electrical conduction in a quasi-one-dimensional polycrystalline metallic ring with a long electron phase coherence length realized at low temperature is investigated. In this situation, the wave nature of electrons is important in the ring, where the electrical current I can be induced by a vector potential that arises from a static magnetic field applied perpendicularly to the ring’s area. It...

2011
Anthony Scemama Michel Caffarel Robin Chaudret Jean-Philip Piquemal

We present a modified definition of the Electron Pair Localization Function (EPLF), initially defined within the framework of quantumMonteCarlo approaches [Scemama, A.; Caffarel,M.; Chaquin, P. J. Chem. Phys. 2004, 121, 1725] to be used in Density Functional Theories (DFT) and ab initiowave-function-based methods. This modified version of the EPLF—while keeping the same physical and chemical co...

2005
G. Herranz F. Sánchez J. Fontcuberta V. Laukhin J. Galibert

The transport and magnetotransport properties of the metallic and ferromagnetic SrRuO3 SRO and the metallic and paramagnetic LaNiO3 LNO epitaxial thin films have been investigated in fields up to 55 T at temperatures down to 1.8 K. At low temperatures both samples display a well-defined resistivity minimum. We argue that this behavior is due to the increasing relevance of quantum corrections to...

Journal: :Genetics 1995
A I Doseff K T Arndt

Saccharomyces cerevisiae mutations that cause a requirement for SSD1-v for viability were isolated, yielding one new gene, LAS1, and three previously identified genes, SIT4, BCK1/SLK1, and SMP3. Three of these genes, LAS1, SIT4, and BCK1/SLK1, encode proteins that have roles in bud formation or morphogenesis. LAS1 is essential and loss of LAS1 function causes the cells to arrest as 80% unbudded...

Journal: :Journal of physics. Condensed matter : an Institute of Physics journal 2009
Vladimir Gasparian Akira Suzuki

We study the influence of evanescent modes on the scaling behavior of the renormalized localization length (RLL) in 2D disordered systems, using the δ-function potential strip model and the multichain tight-binding Anderson model. In the weak disorder regime we have evaluated the RLL for large numbers of modes M. It is shown that RLL shrinks with increasing M which indicates that the electron s...

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