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Mixed correlation phases in elongated quantum dots
(American Physical Society, 2010-09-07)
It is theoretically shown, within the local spin-density-functional theory framework, that inhomogeneous confining potentials in elongated, diluted N-electron quantum dots may lead to the formation of mixed phases in which ...
Experimental and theoretical investigation of ThGeO4 at high pressure
(American Physical Society, 2009)
We report here the combined results of angle-dispersive x-ray diffraction experiments performed on ThGeO4 up to 40 GPa and total-energy density-functional theory calculations. Zircon-type ThGeO4 is found to undergo a ...
[Cr(dmbipy)(ox)2]−: a new bis-oxalato building block for metal assembling. Crystal structures and magnetic properties of XPh4[Cr(dmbipy)(ox)2]·5H2O (X = P and As), {Ba(H2O)2[Cr(dmbipy)(ox)2]2}n·17/2nH2O and {Ag(H2O)[Cr(dmbipy)(ox)2]}n·3nH2O
(Royal Society of Chemistry, 2010)
The synthesis, X-ray structure and variable-temperature magnetic study of new compounds of formula
PPh4
[Cr(dmbipy)(ox)2
]$5H2O (1), AsPh4
[Cr(dmbipy)(ox)2
]$5H2O (2),
{Ba(H2O)2[Cr(dmbipy)(ox)2]2}n$17/2nH2O (3) and ...
Evaluation of direct sample injection as a fast, no-sample handling, approach for the LC-MS/MS monitoring of pharmaceuticals in different water matrices
(Elsevier, 2023)
The determination of drug residues in water, particularly in environmental water, is a hot topic due to the usual
presence of these emerging contaminants in the aquatic environment and their potential negative impact ...
Correlation in narrow nanorods: a variational potential–configuration interaction scheme
(Institute of Physics, 2009)
Abstract. Full configuration interaction calculations of two electrons in narrow
semiconductor nanorods are carried out employing different orbital basis sets. It
is shown that the usual configurations built from ...
Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration
(American Chemical Society, 2024-01-04)
Semihydrogenation of internal alkynes catalyzed by the air-stable imidazolyl amino [Mo3S4Cl3(ImNH2)3]+ cluster selectively affords the (Z)-alkene under soft conditions in excellent yields. Experimental results suggest a ...
Pesticide residues and transformation products in groundwater from a Spanish agricultural region on the Mediterranean Coast
(Taylor & Francis, 2008)
An overview is given on the presence and changes over time of pesticide residues in
groundwater from the Valencia region, one of the most important citrus cultivation sites of
southern Europe. A multiresidue LC-MS/MS ...
Determination of sub-ppb epichlorohydrin levels in water by on-line solid-phase extraction liquid chromatography/tandem mass spectrometry
(John Wiley, 2009-06)
A new sensitive and selective method based on on-line solid-phase extraction (SPE) coupled to liquid chromatography/electrospray ionization tandem mass spectrometry (LC/ESI-MS/MS) using a triple quadrupole mass spectrometer ...
Coupled donors in quantum dots: quantum size and dielectric mismatch effects
(American Physical Society, 2009)
Spatial and dielectric confinement modulations of the spontaneous emission rates, transition energies, and charge-density distributions of a singly ionized double donor system (D2+) in a spherical quantum dot are calculated ...
Theoretical site-directed mutagenesis. The Asp168Ala mutant of L-Lactate Dehydrogenase
(Royal Society (Gran Bretanya), 2008)
The reduction of pyruvate to lactate catalyzed by the L-Lactate
dehydrogenase has been studied in this paper by means of hybrid Quantum Mechanical
/ Molecular Mechanical simulations. A very flexible molecular model ...