منابع مشابه
Density-functional calculations of defect formation energies using the supercell method: Brillouin-zone sampling
Rights: © 2005 American Physical Society (APS). This is the accepted version of the following article: Shim, Jihye & Lee, Eok-Kyun & Lee, Young Joo & Nieminen, Risto M. 2005. Density-functional calculations of defect formation energies using the supercell method: Brillouin-zone sampling. Physical Review B. Volume 71, Issue 24. 245204/1-7. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.71.24...
متن کاملDensity-functional calculations of defect formation energies using supercell methods: Defects in diamond
Rights: © 2005 American Physical Society (APS). This is the accepted version of the following article: Shim, Jihye & Lee, Eok-Kyun & Lee, Y. J. & Nieminen, Risto M. 2005. Density-functional calculations of defect formation energies using supercell methods: Defects in diamond. Physical Review B. Volume 71, Issue 3. 035206/1-12. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.71.035206, which ...
متن کاملDensity Functional Theory Calculations of Functionalized Carbon Nanotubes with Metformin as Vehicles for Drug Delivery
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 ...
متن کاملElectronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations
The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...
متن کاملMethylation of zebularine investigated using density functional theory calculations
Deoxyribonucleic acid (DNA) methylation is an epigenetic phenomenon, which adds methyl groups into DNA. This study reveals methylation of a nucleoside antibiotic drug 1-(β-D-ribofuranosyl)-2-pyrimidinone (zebularine or zeb) with respect to its methylated analog, 1-(β-D-ribofuranosyl)-5-methyl-2-pyrimidinone (d5) using density functional theory calculations in valence electronic space. Very simi...
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ژورنال
عنوان ژورنال: Modelling and Simulation in Materials Science and Engineering
سال: 2009
ISSN: 0965-0393,1361-651X
DOI: 10.1088/0965-0393/17/8/084003