Delaware County Memorial Hospital

Exploring copper(ii) coordination from a new unsymmetrical naphthyridine-based ligand leads to the preparation of tetranuclear and trinuclear complexes. During the complexation, one imine group is oxidized to an amide group.

Original core–shell nanoparticles featuring a fluorescent organic nanocrystalline core emitting in the red region are described.

The fascinating topic of converting chemical energy into electric power using biological catalysts, called enzymes, and sustainable fuels motivates a large community of scientists to develop enzymatic fuel cells.

Cadmium-free CuInS2/ZnS quantum dots as very efficient and robust photosensitizers for photocatalytic hydrogen production with a molecular cobalt catalyst.

A comprehensive Density Functional Theory (DFT) study is reported on molecular motions occurring in a hemichelate complex, formally composed of the (η3-2-methylallyl)Pd(ii) cation bonded to a (η6-indenyl)tricarbonylchromium anion, that has been recognized as being highly fluxional in a previous experimental study (C. Werlé, M. Hamdaoui, C. Bailly, X.-F. Le Goff, L. Brelot and J.-P. Djukic, J. Am. Chem. Soc., 2013, 135, 1715-1718). Its dynamics can be decomposed into three molecular motions: (i) the indenyl ligand can switch from a η1 to a η3 binding mode to Pd, (ii) the Cr(CO)3 moiety forms loose interactions with Pd, and can potentially rotate around the aryl-Cr axis, and (iii) the binding mode of the 2-methylallyl ligand to Pd may undergo partial decoordination or rotation around the Pd-C axis. Herein, DFT based molecular dynamics simulations have been performed to provide microscopic insights into the dynamical behaviour of the complex on a 100 ps timescale. QTAIM analyses have been performed over trajectories to investigate the rearrangement of its electronic structure over time. Next, free energy calculations, following the metadynamics approach, have been undertaken to compute thermodynamic and kinetic data relative to the molecular rearrangements occurring in the complex. The results show that the fastest motion is the ring slippage of the indenyl ligand, and that this motion is coupled with the rotation of the 2-methylallyl ligand. Conversely, the Cr(CO)3 rotation is significantly slower, however, a fast rocking motion is observed, consisting of transient approaches of carbonyl ligands to Pd. QTAIM analyses point to loose Pd/carbonyl and Pd/Cr interactions on average, that significantly evolve over time as fluxional motions occur.

We developed a computationally efficient protocol based on Density Functional Theory (DFT) and a continuum solvation model (CSM) to predict reaction free energies of complexation reactions of uranyl in liquid ammonia. Several functionals have been tested against CCSD(T) and different CSMs have been assessed relative to Car-Parrinello Molecular Dynamics (CPMD) simulations in explicit solvent.

The objective of this investigation is to qualitatively and quantitatively explore the perceived concerns of patients with chronic wounds at risk for lower extremity amputation. A guided, physician-administered survey was completed by consenting participants. The survey consisted of both open-ended questions and a 10-point scale for specific questions on a variety of potential patient concerns. Although some questions resulted in relatively high and low mean scores, 9 of the 13 specific questions produced a range of responses on a 10-point modified Likert scale. This indicates that there are not necessarily universal patient concerns and that every patient is different and should be treated as such. With that being said, however, the highest levels of concern (mean measurements ≥ 7/10) had to do with recurrence, function, walking, and self-sufficiency. The lowest levels of concern (mean measurement ≤ 5/10) had to do with pain, shoe gear considerations, cost, and cosmetic appearance of an amputation. It is the authors' hope that this investigation provides wound care professionals with information that will benefit their approach to the education and treatment of patients at risk for amputation as well as lead to future investigations into the emotional and psychological state of patients with chronic lower extremity wounds.