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Calculations of excited-state potential energy surfaces (PESs) are useful to predict key properties relating to the deactivation cascade of transition-metal complexes. Here, we first perform full free optimizations of the relevant excited-state minima, followed by extensive two-dimensional PES calculations based on the minima of interest. Maps of the lowest triplet excited-state surfaces of two bi

INTRODUCTION: Non-native linguistic tone learning ability has been found to be influenced by the anatomy of primary auditory regions in the left hemisphere (Wong et al., 2008). In native speakers, however, where phonemic categories are firmly established, variations in the macrostructure of more secondary auditory processing areas might be expected to affect performance. The present study investig

The rapidly growing interest in photocatalytic systems for direct solar fuel production such as hydrogen generation from water splitting is grounded in the unique opportunity to achieve charge separation in molecular systems provided by electron transfer processes. In general, both photoinduced and catalytic processes involve complicated dynamics that depend on both structural and electronic effec

Soot emissions from diesel internal combustion engines are strictly regulated nowadays. Laser extinction measurement (LEM) and natural luminosity (NL) of sooty flames are commonly applied to study soot. LEM measures soot along the laser beam path and it can probe soot regardless of temperature. NL integrates the whole field of view and relies on soot temperature. In this work, a comparison of simu

Quantum chemical calculations for two TiO2 nanoparticle cluster models (rutile–(TiO2)n with n = 20, and anatase–(TiO2)n with n = 92), selected to represent different nanoparticle size regimes, are used to elucidate structural influences on the electronic properties. Structural and electronic properties were obtained using a variety of computational methods and structure optimisation schemes, inclu

INTRODUCTION: The aim of this study was to evaluate technical skills in a coronary angiography (CA) simulator to establish the performance level of trainees and experts in virtual CA.The traditional master-apprentice way of learning CA is by practicing on patients despite a known risk for complications during training. Safe CA training is warranted, and simulators might be one possibility. Simulat

As the identification process is based on the unique patterns of the users, biometrics technologies are expected to provide highly secure authentication systems. The existing systems using fingerprints or retina patterns are, however, very vulnerable. One’s fingerprints are accessible as soon as the person touches a surface, while a high resolution camera easily captures the retina pattern. Thus,

I present the status of the THEPEG project for creating a common platform for implementing C++ event generators. I also describe briefly the status of the new version of ARIADNE implemented using this framework.

Bakgrund: Stroke är en folksjukdom som drabbar många i Sverige och är en vanlig orsak till dödsfall. Sjukdomen orsakas av syrebrist i hjärnan, vilket kan leda till många olika varianter av funktionsnedsättningar bland de individer som överlever. En inaktiv livsstil är en av många riskfaktorer för stroke och fysisk aktivitet har tidigare visat sig vara ett effektivt verktyg för att minska risken fö

Background: Medical advancements have resulted in better survival and life expectancy among those with spina bifida, but a significantly increased risk of perinatal and postnatal mortality for individuals with spina bifida remains. Objectives: To examine stillbirth and infant and child mortality among those affected by spina bifida using data from multiple countries. Methods: We conducted an obser

Statement of Purpose: Lung cancer is the leading cause of cancer-related deaths and efficient therapies remain elusive. One emerging approach is to use nanoparticles (NPs) that are designed to specifically target malignant cells (1). Such targeting increases on-site drug doses and reduces systemic side effects. A common target in lung tumors is epidermal growth factor receptor (EGFR). Here, we ex

The attachment of the 2,2′-bipyridine (bpy) moieties to the surface of planar silicon(111) (photo)electrodes was investigated usingab initiosimulations performed on a new cluster model for methyl-terminated silicon. Density functional theory (B3LYP) with implicit solvation techniques indicated that adventitious chlorine atoms, when present in the organic linker backbone, led to instability at very

After the fall of Communism, the Serbian Orthodox Church has experienced a significant revival, part of which has been the recollection of past events, personas, sites and shrines in order to re-establish its position in the post-Yugoslav republics. One of these processes of recollection is devoted to the cult of St. Jovan Vladimir (d.1016) and the sites associated with him in southern Montenegro.

Introduction Episodic memory allows us to revisit our past and recollect inter-related elements that characterize life events (Tulving, 1983). When forming such relational memories, we only apprehend a small part of our visual field in full acuity at a time. This limitation is overcome by shifting visual attention over a sequence of eye movements. We bind these visual “samples” of the world into