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The partial chemical activation of water by reactive radicals was examined computationally for small clusters of chlorine and water, Cl^⋅ (H_2 O)_(n=1-4). Using an automated isomer-search procedure, dozens of unique, stable structures were computed. Among the resulting structural classes were intact, hydrated-chlorine isomers, as well as hydrogen-abstracted (HCl)(OH) (H_2 O)_(n-1) configurations. The latter showed increased stability as the degree of hydration increased, until n=4, where a new class of structures was discovered with a chloride ion bound to an oxidized water network. The electronic structure of these three structural classes was investigated, and spectral signatures of this hydration-based evolution were connected to these electronic properties. An ancillary outcome of this detailed computational analysis, including coupled-cluster benchmarks, was the calibration of cost-effective quantum chemistry methods for future studies of these radical-water complexes.
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Name: The journal of physical chemistry. A
The structure and dynamics of water molecules around the carboxylate and amino groups of gamma-aminobutyric acid (GABA), a primary neurotransmitter in mammals, are investigated by means of ab initio m...
In present work, the dynamics of water in hydration shell of amphiphilic hyperbranched polyglycerol (HPG) molecules was investigated using THz and GHz dielectric relaxation spectroscopies. Different f...
In this study, spherical sandwich Au@Pd@UIO-67/Pt@UIO-n (n = 66, 67, 69) core-shell catalysts were assembled. Au nanoparticles (NPs) were used as the core for the epitaxial growth of Pd shells, and Au...
1H NMR spectroscopy is employed to study the long-range (diffusion) and short-range (relaxation) motions of water in the hydrophilic channels of Nafion at different stages of hydration, λwater. From ...
The core-shell structured micelles from octenylsuccinated oat β-glucan (OSβG) are able to solubilize β-carotene (βC). This study reveals molecular interactions governing the formation, stabilizati...
Patients having radiotherapy to their head and neck wear an immobilisation shell to prevent patient movement and improve treatment accuracy. These shells tend to cover the face and have th...
This study will be a prospective, non-randomized evaluation of the Tritanium® Primary Acetabular Shell for primary total hip replacement (THR) with a cementless application in a consecuti...
This is an open-label, randomized, 3 treatment, 3-period, 6-sequence, crossover study conducted at a single study center to characterize the relative bioavailability of relacorilant admini...
To demonstrate that Robotic-Assisted partial nephrectomy is superior to Open partial nephrectomy in reducing the number of 30 day post-operative complications (Clavien-Dindo Type I-V) for ...
The purpose of this study is to review the performance and success rate of an FDA approved cementless hip replacement part called the Trident II Tritanium Acetabular Shell. The study will ...
A disorder characterized by recurrent focal onset seizures which have sensory (i.e., olfactory, visual, tactile, gustatory, or auditory) manifestations. Partial seizures that feature alterations of consciousness are referred to as complex partial seizures (EPILEPSY, COMPLEX PARTIAL).
Conditions characterized by recurrent paroxysmal neuronal discharges which arise from a focal region of the brain. Partial seizures are divided into simple and complex, depending on whether consciousness is unaltered (simple partial seizure) or disturbed (complex partial seizure). Both types may feature a wide variety of motor, sensory, and autonomic symptoms. Partial seizures may be classified by associated clinical features or anatomic location of the seizure focus. A secondary generalized seizure refers to a partial seizure that spreads to involve the brain diffusely. (From Adams et al., Principles of Neurology, 6th ed, pp317)
Any reptile including tortoises, fresh water, and marine species of the order Testudines with a body encased in a bony or cartilaginous shell consisting of a top (carapace) and a bottom (plastron) derived from the ribs.
The thermodynamic interaction between a substance and WATER.
The routing of water to open or closed areas where it is used for agricultural purposes.