نتایج جستجو برای: surface functional group
تعداد نتایج: 2078446 فیلتر نتایج به سال:
Several techniques have appeared in the literature to solve the equations of time-dependent density functional theory. We compare the efficiency of different methods based on mesh representations of the wave functions (direct and Fourier space), taking as a test case the calculation of the surface plas-mon in the cluster Na 8. For smaller systems, the methods have comparable efficiency, but for...
We describe the chemical creation of molecularly tunable fluorescent quantum defects in semiconducting carbon nanotubes through covalently bonded surface functional groups that are themselves nonemitting. By variation of the surface functional groups, the same carbon nanotube crystal is chemically converted to create more than 30 distinct fluorescent nanostructures with unique near-infrared pho...
BACKGROUND Using a standard space brain template is an efficient way of determining region-of-interest (ROI) boundaries for functional magnetic resonance imaging (fMRI) data analyses. However, ROIs based on landmarks on subject-specific (i.e., native space) brain surfaces are anatomically accurate and probably best reflect the regional blood oxygen level dependent (BOLD) response for the indivi...
The dissociative adsorption of N2 on W(110) is studied using classical dynamics on a six-dimensional potential energy surface obtained from density functional theory calculations. Two distinct channels are identified in the dissociation process: a direct one and an indirect one. It is shown that the direct channel is inhibited for low energy molecules (Ei < 400 meV) and low incidence angles. Th...
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