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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

We report on charge transport across self-assembled monolayers (SAMs) of short tau peptides by probing the electron tunneling rates and quantum mechanical simulation. We measured the electron tunneling rates across SAMs of carboxyl-terminated linker molecules (C6H12O2S) and short cis-tau (CT) and trans-tau (TT) peptides, supported on template-stripped gold (AuTS) bottom electrode, with Eutectic Ga

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

The invention is directed to a method of increasing the chemical and/or thermal stability of PHA in biomass where the biomass is contained within mixed liquor, and wherein the mixed liquor is treated by a combination of removing water from the mixed liquor and pH adjustment of the mixed liquor or maintenance of the pH of the mixed liquor within a selected pH range, and wherein the method includes

The present invention relates to a polymeric material comprising structural elements of the following general formula (I): wherein Ph1, Ph2 and Ph3 independently are phenylenes comprising acidic groups with or without a spacer or salts thereof; X1, X2, X3 and X4 independently are O, S, SO, SO2, or a direct bond and wherein X1 also may be H termination when Formula (I) relates to side chains of the

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

Background and aims: Obesity is on the rise globally, and is a leading risk factor for T2D. However, it is very heterogeneous, with varying degrees of T2D risk within the same levels of BMI. Better classification may lead to improve outcomes of current preventive and therapeutic strategies. Moreover, by elucidating the mechanisms uncoupling obesity from T2D risk, new possible therapeutic targets m

Platform ecosystems include complementary product markets that are creating unprecedented business oppor-tunities. Competition within complementary product markets is increasingly intense and fast-changing, and this leads to increased complexity in designing strategies to gain competitive advantage. Prior literature has exten-sively analyzed the key drivers of platform adoption by end users. Recen

STUDY QUESTION: What is the relationship between the number of oocytes collected in fresh IVF treatments and the likelihood of cumulative delivery rate (fresh and frozen) per oocyte aspiration, severe ovarian hyperstimulation syndrome (OHSS) and thromboembolic events? SUMMARY ANSWER: Cumulative delivery rate per aspiration increases up to 20 oocytes retrieved and then evens out while the incidence