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Mostrando ítems 1-10 de 21
Artículo
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study
(American Chemical Society, 2018-02-22)
Hydrolysis of the Bi(III) aqua ion under a range of solution conditions has been studied by means of ab initio molecular dynamics simulations. While the Bi(III) aqua ion is stable in pure water, there is an increasing ...
Artículo
Solving the Hydration Structure of the Heaviest Actinide Aqua IonKnown: The Californium(III) Case
(Wiley-Blackwell, 2010)
Wish they all could be californium: X-ray absorption spectroscopy (black points) and Monte Carlo simulations (blue line) of Cf" in aqueous solutions have been combined to determine the ligand distance and coordination ...
Artículo
Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
(American Institute of Physics Publising LLC, 2015)
A theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and the metal-containing, Cu-phthalocyanine, CuPc, and its soluble sulphonated derivative, [CuPc(SO3)4]4−, ...
Artículo
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
(Springer Verlag, 2017)
We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n nanoparticles with n=4-32. Particular care has been taken on the correct description of their electronic ...
Artículo
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
(ACS, 2017-10-20)
Permanent geological repositories lined with bentonite, a montmorillonite-containing clay, is one of the options considered for the storage of high-level radioactive waste. If the fuel rods were dissolved by a water ...
Artículo
Potentiostatic infrared titration of 11-mercaptoundecanoic acid monolayers
(Elsevier, 2014)
In situ IR difference spectra of 11-mercaptoundecanoic acid monolayers deposited on gold have been recorded as a function of both solution pH* and substrate's potential. IR spectra recorded under voltammetric conditions ...
Artículo
Study of the reaction 2-(p-nitrophenyl)ethyl bromide + OH- in dimeric micellar solutions
(MDPI, 2011)
The dehydrobromination reaction 2-(p-nitrophenyl)ethyl bromide + OH− was investigated in several alkanediyl---bis(dodecyldimethylammonium) bromide, 12-s- 12,2Br− (with s = 2, 3, 4, 5, 6, 8, 10, 12) micellar solutions, ...
Artículo
A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: The case of the highly active metal/CeOx/TiO2(110) catalysts
(AIP Publishing, 2010-03)
The structural and electronic properties of CeOx species supported on the rutile TiO2 110 surface have been examined by means of periodic density-functional calculations that use a generalized gradient approximation ...
Artículo
Binding of DNA by a dinitro-diester calix[4]arene: Denaturation and condensation of DNA
(Elsevier, 2015)
A study of a dinitro-diester calix[4]arene (5,17-(3-nitrobenzylideneamino)-11,23-di-tert-butyl-25,27-diethoxycarbonyl methyleneoxy-26,28-dihydroxycalix[4]arene) interaction with calf-thymus DNA was carried out using several ...
Artículo
A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics
(AIP Publishing, 2016-12)
A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, energetics, and dynamics of the hydration of uranyl in aqueous solution. It is the first force field ...