Electrochemistry from the atomic scale, in the electronically grand-canonical ensemble.

The ability to simulate electrochemical reactions from first-principles has advanced significantly in recent years. Here, we discuss the atomistic interpretation of electrochemistry at three scales: from the electronic structure to elementary processes to constant-potential reactions. At each scale, we highlight the importance of the grand-canonical nature of the process and show that the grand-canonical energy is the natural thermodynamic state variable, which has the additional benefit of simplifying calculations.

On the Coupling of Electron Transfer to Proton Transfer at Electrified Interfaces.

Many electrochemical processes are governed by the transfer of protons to the surface, which can be coupled with electron transfer; this electron transfer is in general non-integer and unknown , but is required to hold the potential constant. In this study, we employ a combination of surface spectroscopic techniques and grand-canonical electronic-structure calculations in order to rigorously understand the thermodynamics of this process. Specifically, we explore the protonation/deprotonation of 4-mercaptobenzoic acid as a function of the applied potential.

Scaled and Dynamic Optimizations of Nudged Elastic Bands.

We present a modified nudged elastic band routine that can reduce the number of force calls by more than 50% for bands with nonuniform convergence. The method, which we call "dyNEB", dynamically and selectively optimizes images on the basis of the perpendicular PES-derived forces and parallel spring forces acting on that region of the band. The convergence criteria are scaled to focus on the region of interest, i.

Norovirus gastroenteritis outbreak with a secretor-independent susceptibility pattern, Sweden.

Norovirus (NoV) is recognized as the commonest cause of acute gastroenteritis among adults. Susceptibility to disease has been associated with histo-blood group antigens and secretor status; nonsecretors are almost completely resistant to disease. We report a foodborne outbreak of GI.

Sensitivity and specificity of fall detection in people aged 40 years and over.

About one third of home-dwelling people over 65 years of age fall each year. Falling, and the fear of falling, is one of the major health risks that affects the quality of life among older people, threatening their independent living. In our pilot study, we found that fall detection with a waist-worn triaxial accelerometer is reliable with quite simple detection algorithms.

Comparison of low-complexity fall detection algorithms for body attached accelerometers.

The elderly population is growing rapidly. Fall related injuries are a central problem for this population. Elderly people desire to live at home, and thus, new technologies, such as automated fall detectors, are needed to support their independence and security.

Variations among clinical isolates of Staphylococcus aureus to induce expression of E-selectin and ICAM-1 in human endothelial cells.

Eighteen clinical isolates of Staphylococcus aureus, nine methicillin-sensitive and nine methicillin-resistant, were investigated for their ability to induce expression of E-selectin and ICAM-1 in human endothelial cells. Upregulation of adhesion molecules varied between isolates; 17 isolates induced expression of E-selectin and 13 of ICAM-1. Some isolates induced a significant expression of E-selectin without stimulation of ICAM-1, whereas the opposite was not found.