A Spectroscopic and Computational Study of a Photoinduced Cross-Dehydrogenative Coupling Reaction of a Stable Semiquinone Radical
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Both first-principles molecular dynamics and theoretical X-ray absorption spectroscopy have been used to investigate the aqueous solvation of cations in 0.5 M MgCl(2), CaCl(2), and NaCl solutions. We focus here on the species-specific effects that Mg(2+), ...
The presence of elemental hydrogen is known to accelerate fatigue crack growth in aluminum alloys. However, a direct link between experimental data and the governing atomistic mechanisms has remained elusive. Here we present a series of computational studi ...
Mass spectrometry techniques employing electron capture and electron transfer dissociation represent powerful approaches for the analysis of biological samples. Despite routine employment in analytical fields, the underlying physical processes dictating pe ...
A palladium-catalyzed oxidative carbo-heterofunctionalization of aniline derivs. involving concomitant direct C-H functionalization and C-X bond formation was developed. By simply changing the reaction conditions (solvent and catalyst), either 3,3'-disubst ...
Hydrogen bonding in ionic liquids based on the 1-(2'-hydroxylethyl)-3-methylimidazolium cation (C(2)OHmim) and various anions (A) of differing H-bond acceptor strength, viz. hexafluorophosphate PF6, tetrafluoroborate BF4, bis-(trifluoro ...
We have studied the gas phase continuous hydrogenation of m-dinitrobenzene (m-DNB) over acid treated activated carbon (AC) supported Au and Ag prepared by deposition-precipitation. Temperature programmed reduction of a 1%wt. metal loading generated a broad ...
Reactions between gas molecules, e.g. H-2 and CO2 and solids take place at the surface. The electronic states and the local geometry of the atomic arrangement determine the energy of the adsorbate, i.e. the initial molecule and the transition state. Here w ...
Enol esters are versatile synthetic building blocks which can be elaborated by a wide variety of transformations. The classical synthesis by O-selective enolate acylation often hampers control of the E/Z selectivity with highly substituted substrates. A rh ...
Hydrogen-vacancy complexes can form in a material due to the exothermic binding of hydrogen atoms to vacancy sites. We explore the structure and electronic properties of hydrogen-vacancy complexes in delta-Pu using a density functional theory supercell app ...
The growing use of focused lasers or electric sparks to generate cavitation bubbles raises concerns about the possible alteration of gas content during the initiation process and its effect on bubble dynamics. We provide experimental evidence that hydrogen ...