Zobrazeno 1 - 10
of 81
pro vyhledávání: '"K. Pasterny"'
Autor:
Elżbieta Chełmecka, K. Pasterny, Magdalena Stobińska, Leszek Stobinski, Jakub Kaminský, Teobald Kupka, Michał Stachów
Publikováno v:
Journal of Chemical Theory and Computation. 9:4275-4286
Rapid growth of nanoscience and nanotechnology requires new and more powerful modeling tools. Efficient theoretical modeling of large molecular systems at the ab initio and Density Functional Theory (DFT) levels of theory depends critically on the si
Publikováno v:
Synthetic Metals. 162:573-583
Selected acenes, cyclic acenes and model zigzag (4,0) single wall carbon nanotubes (SWCNTs) with one hydroxylic group at the open end were fully optimized at the B3LYP/6-31G* level of theory. The impact of molecule size on the B3LYP/pcS-2 calculated
Publikováno v:
Polish Journal of Medical Physics And Engineering. 18:7-10
FTIR spectroscopy has been applied to study the thermal stability of magnesium aspartatearginine. An attempt has been made, using theoretically predicted IR spectra, to relate the changes in the experimental spectra with the decomposition process of
Publikováno v:
Journal of Molecular Modeling
The structures of ideal armchair (5,5) single-wall carbon nanotubes (SWCNTs) of different lengths (3.7, 8.8, and 16.0 A for C40H20, C80H20, and C140H20) and with 1–10 hydroxyl groups at the end of the nanotube were fully optimized at the B3LYP/3-21
Publikováno v:
physica status solidi (a). 208:1774-1777
The functionalization of single-wall carbon nanotubes (SWCNTs) by attaching various molecules or molecular groups to the exterior walls or tips has attracted much attention, because it offers a possible way to modify their electronic, chemical, optic
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 948:93-98
Functionalized carbon nanotubes (CNTs) are often formed as result of oxidation and cleaning of raw product grown on metal catalyst. Structure and energy of ideal and OH-modified single-wall nanotubes (SWCNTs) of different length (2.8, 7.0 and 13.5 A)
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 866:21-26
A possible existence of planar (PNX 2 ) 3 cyclotriphosphazene, where X = H, F, Cl and Br, or nonplanar (PXNX) 3 was studied at the B3LYP/6-311++G ∗∗ and MP2/6-311++G ∗∗ level of calculations. A linear correlation of total electronic energy di
Publikováno v:
Journal of Molecular Structure. :498-507
Theoretical quantum mechanical calculations using density functional theory (DFT) at the B3LYP level have been carried out for synthesized esterified methyl α- d -glucopyranoside derivatives. The predicted NMR characteristics obtained with GIAO meth
Publikováno v:
Journal of Molecular Structure. :929-936
The results of extended molecular orbital calculations using density functional theory (DFT) approximation for β- d -6-phosphate (G6P) as well as for β- d -6-phosphate monosodium salt (G6P-Na) are shown. The structure parameters—bond lengths and
Publikováno v:
Journal of Molecular Structure. 743:85-92
Theoretical calculations of magnesium aspartate–arginine (Mg[Asp-Arg]) structure and spectroscopic characteristics have been performed in the gas phase with the gaussian 98 software package using density functional theory (DFT) at the B3PW91 level.