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We have estimated free energies for the binding of eight carboxylate ligands to two variants of the octa-acid deep-cavity host in the SAMPL6 blind-test challenge (with or without endo methyl groups on the four upper-rim benzoate groups, OAM and OAH, respectively). We employed free-energy perturbation (FEP) for relative binding energies at the molecular mechanics (MM) and the combined quantum mecha

A quantitative determination of 2s vacancy lifetimes in surface and bulk atoms of free Ne clusters has been made. While for free atoms the 2s inner-valence hole has a ps lifetime, it reduces to 6+/-1 fs for cluster bulk atoms. For surface atoms, the lifetime is on average longer than 30 fs. The lifetime estimate was obtained from fits of high-resolution photoelectron spectra of Ne clusters. The sh

The classical theory of the ideal free distribution (IFD) predicts that the spatial distribution of consumers should follow the distribution of the resources they depend on. Here, we study consumer-resource matching in a community context. Our model for the community is a food chain with three levels. We study whether the primary consumers are able to match resources both under predation risk and

Chronic inflammation and oxidative stress might be considered the key mechanisms of aging. Insulin resistance (IR) is a phenomenon related to inflammatory and oxidative stress. We tested the hypothesis that IR may be associated with cellular senescence, as measured by leukocyte telomere length (LTL), and arterial stiffness (core feature of arterial aging), as measured by carotid-femoral pulse wave

One of the most important aspects of the marriage legislation in medieval canon law is the doctrine of free choice. According to this doctrine, established by pope Alexander III in the second half of the twelfth century, the validity of a marriage depended solely on the freely given consent of the parties. No one could legally force a couple to marry if they did not freely consent to do so. In par

Free volume and density gradient widths of the free surface of high molecular mass polystyrene was characterized by use of a pulsed low-energy positron lifetime beam. A density gradient in terms of mass density (g/cm(3)) versus depth (nm) was obtained from the experimental beam data using a novel approach, yielding a width of the density gradient of approximately 3.5 nm. The procedure accounted fo

The need to reduce CO2 emissions from fossil-fuel based power production creates the need for new power plant solutions where the CO2 is captured and stored or reused. Different concepts to capture CO2 fall into the three main categories: 1. Precombustion decarbonization 2. Oxy-fuel combustion 3. Post-combustion removal of carbon. In the first two types of processes Oxygen Transport Membrane (OTM)