Hydration of Hexacyanoferrate(II) and (III)
نویسندگان
چکیده
منابع مشابه
investigation of the electronic properties of carbon and iii-v nanotubes
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولApproaching actinide(+III) hydration from first principles.
A systematic computational approach to An(III) hydration on a density-functional level of theory, using quasi-relativistic 5f-in-core pseudopotentials and valence-only basis sets for the An(III) subsystems, is presented. Molecular structures, binding energies, hydration energies, and Gibbs free energies of hydration have been calculated for [An(III)(OH(2))(h)](3+) (h = 7, 8, 9) and [An(III)(OH(...
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Throughout the world, large numbers of manual workers perform physically demanding labour in conditions of high environmental heat stress. Although the importance of adequate hydration in combating heat stress is universally recognized, studies in a range of worker groups have demonstrated a disturbingly poor hydration level in a high proportion of at-risk workers. Management of work in hot env...
متن کاملModeling of the hydration shell of Adenine
The molecular geometry of complex of adenine with 8 water molecules was calculated with Hartree-Fock (HF). The standard 6-31G(d) basis set has been employed. The existence of C-H…O Hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. We optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...
متن کاملLanthanoids(III) and actinoids(III) in water: Diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations*
By using polarizable molecular dynamics (MD) simulations of lanthanoid(III) and actinoid(III) ions in water, we obtained ionic diffusion coefficients and hydration enthalpies for both series. These values are in good agreement with experiments. Simulations thus allow us to relate them to microscopic structure. In particular, across the series the diffusion coefficients decrease, reflecting the ...
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ژورنال
عنوان ژورنال: Nippon kagaku zassi
سال: 1967
ISSN: 0369-5387,2185-0917
DOI: 10.1246/nikkashi1948.88.9_937