Powder X-Ray Structure Analysis with Density Functional Theory Calculations
نویسندگان
چکیده
منابع مشابه
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.
We report calculations of core excitation energies and near-edge X-ray absorption fine structure (NEXAFS) spectra computed with time-dependent density functional theory (TDDFT). TDDFT with generalized gradient approximation and standard hybrid exchange-correlation functionals is known to underestimate core excitation energies. This failure is shown to be associated with the self-interaction err...
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Drug delivery by nanomaterials is an active emergent research area and CNTs draws considerable potential application owing to its unique quasi one-dimensional structure and electronic properties. Single walled carbon nanotubes and carbon fullerenes can be used in drug delivery due to their mechanical and chemical stability. The past few years, increasing attention by several reputed groups has ...
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ژورنال
عنوان ژورنال: The Review of High Pressure Science and Technology
سال: 2013
ISSN: 0917-639X,1348-1940
DOI: 10.4131/jshpreview.23.133