α-tocopherol transfer protein (TTP) was previously reported to self-aggregate into 24-meric spheres (α-TTPS) and to possess transcytotic potency across mono-layers of human umbilical vein endothelial cells (HUVECs). In ...

Abstract The recently discovered lytic polysaccharide monooxygenases (LPMOs), which cleave polysaccharides by oxidation, have been associated with bacterial virulence, but supporting functional data is scarce. Here we show ...

For the successful implementation of catalysts in industrial processes, three overall goals are optimized: activity, selectivity, and stability. This review will address the role of chemical descriptors in aiding and guiding ...

Structural studies show that enzymes have a limited number of unique folds, although structurally related enzymes have evolved to perform a large variety of functions. In this review, we have focused on enzymes containing ...

Abstract: Hydrogen produced from water using photocatalysts driven by sunlight is a sustainable way to overcome the intermittency issues of solar power and provide a green alternative to fossil fuels. TiO2 has been used ...

Design and development of novel inorganic nanocarriers for encapsulation of natural antimicrobial substances for food packaging applications have received great interest during the last years. Natural nanoclays are the ...

Lipid A is one of the three components of bacterial lipopolysaccharides constituting the outer membrane of Gram-negative bacteria, and is recognized to have an important biological role in the inflammatory response of ...

The OH-initiated photo-oxidation of piperazine and 1-nitropiperazine as well as the photolysis of 1-nitrosopiperazine were investigated in a large atmospheric simulation chamber. The rate coefficient for the reaction of ...

Local approximations facilitate the application of post-Hartree–Fock methods in the condensed phase, but simultaneously introduce errors leading to discontinuous potential-energy surfaces. In this work, we explore how these ...

Progress in the field of Na‐based batteries strongly relies on the development of new advanced materials. However, one of the main challenges of implementing new electrode materials is the understanding of their mechanisms ...

The improvement of indoor environments is of great importance as it can significantly improve human health, comfort and productivity. Herein, different forms of TiO2 nanorods were used as the photocatalyst for generation ...

While occupational inhalation exposure to gaseous elemental mercury (GEM) has decreased in many workplaces as mercury is being removed from most products and processes, it continues to be a concern for those engaged in ...

Metal–organic frameworks (MOFs) have been heavily researched due to their porous and crystalline nature. Because of this, MOFs are enticing materials for fields as diverse as gas separation and purification, water harvesting, ...

The thermoresponsive nature of aqueous solutions of poly(N‐isopropylacrylamide) (PNIPAAM) star polymers containing 2, 3, 4, and 6 arms has been investigated by turbidity, dynamic light scattering, rheology, and rheo‐SALS. ...

We present an investigation of the convergence behaviour of the local second-order Møller-Plesset perturbation theory (MP2) correlation energy toward the canonical result for three insulating crystals with either projected ...

Four isostructural CPO‐54‐M metal‐organic frameworks based on the larger organic linker 1,5‐dihydroxynaphthalene‐2,6‐dicarboxylic acid and divalent cations (M=Mn, Mg, Ni, Co) are shown to be isoreticular to the CPO‐27 ...

Microcystins (MCs) and nodularins (NODs) exhibit high structural variability, including modifications of the Adda (3S-amino-9S-methoxy-2S,6,8S-trimethyl-10-phenyldeca-4E,6E-dienoic acid) moiety. Variations include ...

In vitro derived simplified 3D representations of human organs or organ functionalities are predicted to play a major role in disease modeling, drug development, and personalized medicine, as they complement traditional ...

High performance magnetocaloric materials are crucial to realize the energy efficient and environment friendly magnetic cooling/refrigeration technology. We have designed Mn1-xCuxCoGe compounds possessing a giant magnetocaloric ...

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This ...

The shape and size of self‐assembled structures upon local organization of their molecular building blocks are hard to predict in the presence of long‐range interactions. Combining small‐angle X‐ray/neutron scattering data, ...

Abstract The fundamental interactions underlying citrate-mediated chemical stability of metal nanoparticles, and their surface characteristics dictating particle dispersion/aggregation in aqueous solutions, are ...

Hybrid particle–field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. ...

Even though production and open use of polychlorinated biphenyls (PCBs) have been phased out in Western industrialised countries since the 1980s, PCBs were still present in waste collected from different waste handling ...

Marine sponges and soft corals have yielded novel compounds with antineoplastic and antimicrobial activities. Their mechanisms of action are poorly understood, and in most cases, little relevant experimental evidence is ...

A highly asymmetric AuIII η3‐allyl complex has been generated by treating Au(η1‐allyl)Br(tpy) (tpy=2‐(p‐tolyl)pyridine) with AgNTf2. The resulting η3‐allyl complex has been characterized by NMR spectroscopy and X‐ray ...

Organic contaminants (polycyclic aromatic hydrocarbons (PAHs), polybrominated diphenyl ethers (PBDEs), polychlorinated biphenyls (PCBs), and chlorinated paraffins (CPs)) and heavy metals and metalloids (Ag, Cd, Co, Cr, Cu, ...

The increased expression of gonadotropin releasing hormone receptor (GnRH‐R) in brain has been strongly linked to Alzheimer disease. Therefore, the development of radiolabeled imaging agents for GnRH‐R is relevant for early ...

The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex ...

System xc‐ (Sxc‐) has emerged as a new biological target for PET studies to detect oxidative and excitotoxic stress. Notably, applications have, thus far, been limited to tumour imaging although Sxc‐) may play a major role ...

The catalytic hydrogenation of amides is an atom economical method to synthesize amines. Previously, it was serendipitously discovered that the combination of a secondary amide co-catalyst with (iPrPNP)Fe(H)(CO) (iPrPNP = ...

Vapor–liquid equilibria data of three poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide)/water liquid crystals (LCs) with CO2 has been obtained up to 6 bar. The investigated LCs consist of 60% (EO)3(PO)50(EO)3 ...

Zn complexes of Schiff base ligands derived from 2,2'‐diaminobiphenyls and salicylaldehyde derivatives were synthesized and characterized by NMR and single‐crystal X‐ray diffraction analysis. The detailed NMR studies suggest ...

The properties of the mixed system LiBH4–LiCl–P2S5 are studied with respect to all-solid-state batteries. The studied material undergoes an amorphization upon heating above 60 °C, accompanied with increased Li+ conductivity ...

The Norwegian Arctic possesses a unique environment for the detection of new potential chemicals of emerging Arctic concern (CEACs) due to remoteness, sparse population and the low number of local contamination sources. ...

Greenpigmentsinmicro-samplestakenfromthreelate-medievalpaintedobjectsfromNorwegianchurcheshavebeen investigated with the aim to characterize their constituents and understand how they relate to damagesobserved in passages ...

We investigate the numerical stability of time-dependent coupled-cluster theory for many-electron dynamics in intense laser pulses, comparing two coupled-cluster formulations with full configuration interaction theory. Our ...

On our route towards a more sustainable future, the use of stranded and underutilized natural gas to produce chemicals would be a great aid in mitigating climate change, due to the reduced CO2 emissions in comparison to ...

An all-oxide thermoelectric generator for high-temperature operation depends on a low electrical resistance of the direct p–n junction. Ca3Co4−xO9+δ and CaMnO3−δ exhibit p-type and n-type electronic conductivity, respectively, ...

Amorphous thin films of FePO4 and Fe4(P2O7)3 show excellent power capabilities and good stability as cathode materials in Li-ion batteries. Within our tested range of materials, 10 nm FePO4 shows the best results and can ...

As traditional silicon technology is moving fast towards its fundamental limits, all-oxide electronics is emerging as a challenger offering principally different electronic behavior and switching mechanisms. This technology ...

Atmospheric concentration of legacy (LFRs) and emerging flame retardants (EFRs) including 8 polybrominated diphenyl ethers (PBDEs), 6 novel brominated flame retardants (NBFRs), 2 dechlorane plus isomers (DP), and 8 chlorinated ...

Ethyl(hydroxyethyl) cellulose (EHEC) is known to form reversible hydrogels in water at elevated temperatures in the presence of an ionic surfactant. However, the toxicity of common ionic surfactants (like SDS and CTAB) ...

The uptake of specific fatty acids in humans is dependent on their position on the glycerol backbone. There is a great interest in methods that can access this information fast and accurately. By way of high‐resolution ...

Lanthanum doped strontium titanate is a potential n-type thermoelectric material at moderate and high temperatures. (La0.12Sr0.88)0.95TiO3 ceramics were prepared by two different routes, conventional sintering at 1500 °C ...

A state-specific multireference coupled-cluster (MRCC) method based on Arponen’s bivariational principle is presented, the bivar-MRCC method. The method is based on single-reference theory and therefore has a relatively ...

The use of silicon (Si) in the form of nanoparticles is one of the most promising routes for boosting the capacity of modern Li‐ion batteries. Many parameters influence the performance of Si making the comparison of materials ...

1H NMR spectroscopy has become an important technique for the characterization of transition-metal hydride complexes, whose metal-bound hydrides are often difficult to locate by X-ray diffraction. In this regard, the ...

The application of double perovskite cobaltites BaLnCo2O6−δ (Ln = lanthanide element) in electrochemical devices for energy conversion requires control of their properties at operating conditions. This work presents a study ...

The association in aqueous mixtures of a thermoresponsive cationic diblock copolymer composed of poly(N-isopropylacrylamide) (PNIPAM) and poly(3-acrylamidopropyl)-trimethylammonium-chloride (PAMPTMA(+)) and the oppositely ...

Mixtures of amphiphilic polymers and surfactants are used in a wide range of applications, e.g., pharmaceuticals, detergents, cosmetics, and drug delivery systems. Still, many questions remain on how the structure and, in ...

In this work we benefited from recent advances in tools for crystal‐structure analysis that enabled us to describe an exotic nanoscale phenomenon in structural chemistry. The Mn0.60Ni0.40As sample of the Mn1−xNixAs solid ...

A series of three neutral, hexacoordinate tin(IV) complexes were synthesized by the reaction of 4,4'‐dimethyl‐2,2'‐bipyridine (DMB) with SnX4, X = Cl, Br, and I, as starting materials. The complexes (DMB)SnX4 were characterized ...

We demonstrate theoretically and numerically that laser-driven many-electron dynamics, as described by bivariational time-dependent coupled-cluster theory, may be analyzed in terms of stationary-state populations. Projectors ...

Self-assembly of amphiphilic polymers into micelles is an archetypical example of a “self-confined” system due to the formation of micellar cores with dimensions of a few nanometers. In this work, we investigate the chain ...

Amorphous silicon nanoparticles were synthesized through pyrolysis of silane gas at temperatures ranging from 575 to 675 °C. According to the used temperature and silane concentration, two distinct types of particles can ...

Hydrogen is essential in a variety of large-scale chemical processes. As a carbon-free energy carrier, hydrogen has a potential for wide use within power production and transportation. However, most of the recent production ...

Low G+C Gram-positive Firmicutes, such as the clinically important pathogens Staphylococcus aureus and Bacillus cereus, use the low-molecular weight thiol bacillithiol (BSH) as a defense mechanism to buffer the intracellular ...

In catalysts for CO2 hydrogenation, the interface between metal nanoparticles (NPs) and the support material is of high importance for the activity and reaction selectivity. In Pt NP-containing UiO Zr-metal–organic frameworks ...

A challenge in converting CO2 into hydrocarbons (HC) via methanol (MeOH) is the gap between the optimal temperature for each step (i.e. ≤250 °C for MeOH and ≥350 °C for HC). The focus of this study is to elucidate the cause ...

Oxytocin is a pleiotropic, peptide hormone with broad implications for general health, adaptation, development, reproduction, and social behavior. Endogenous oxytocin and stimulation of the oxytocin receptor support patterns ...

Dysregulation of the biosynthesis of cholesterol and other lipids has been implicated in many neurological diseases, including Parkinson's disease. Misfolding of α‐synuclein (α‐Syn), the main actor in Parkinson's disease, ...

We report the synthesis, radiosynthesis and biological characterisation of two gonadotropin‐releasing hormone receptor (GnRH−R) antagonists with nanomolar binding affinity. A small library of GnRH−R antagonists was synthesised ...

Alkali metal containing materials have become increasingly attractive in a world hunting for sustainable energy materials and green functional devices. Lithium- and sodium battery technology, lead-free piezo- and ferroelectric ...

Thin films of the catalytically interesting ternary and quaternary perovskites GdCoO3 and Gd0.9Ca0.1CoO3 are fabricated by atomic layer deposition using metal β-diketonates and ozone as precursors. The resulting thin films ...

Abstract Antimicrobial peptides have attracted considerable interest as potential new class of antibiotics against multi-drug resistant bacteria. However, their therapeutic potential is limited, in part due to ...

Human activity has led to increased atmospheric concentrations of many gases, including halocarbons, and may lead to emissions of many more gases. Many of these gases are, on a per molecule basis, powerful greenhouse gases, ...

3′, 5′ – Cyclic adenosine monophosphate (cAMP) is a ubiquitous second messenger that is involved in many cellular functions and biological processes. In several cell types, cholera toxin will increase the level of cAMP, ...

The β− decay of 81Zn to the neutron magic N=50 nucleus 81Ga, with only three valence protons with respect to 78Ni, was investigated. The study was performed at the ISOLDE facility at CERN by means of γ spectroscopy. The ...

Atomic layer deposition (ALD) is a thin film synthesis technique that can provide exquisite accuracy and precision in film thickness and composition even on complex, large area substrates. Based on self-limiting surface ...

Abstract Luminescent materials enable warm white LEDs, molecular tagging, enhanced optoelectronics and can improve energy harvesting. With the recent development of multi-step processes like down- and upconversion ...

Herein, we report the discovery of a toroidal inorganic cluster of zirconium(IV) oxysulfate of unprecedented size with the formula Zr70(SO4)58(O/OH)146⋅x(H2O) (Zr70), which displays different packing of ring units and thus ...

We have measured water uptake and hydration enthalpy in 50% La and Nd doped CeO2, also to be taken as compositions in the series La2−xNdxCe2O7 (x = 0.0, 0.5, 1.0 and 2.0) using combined thermogravimetry (TG) and differential ...

Hypothesis: Most textbook models for antimicrobial peptides (AMP) mode of action are focused on structural effects and pore formation in lipid membranes, while these deformations have been shown to require high concentrations ...

Three-center, four-electron bonds provide unusually strong interactions; however, their nature remains ununderstood. Investigations of the strength, symmetry and the covalent versus electrostatic character of three-center ...

Atomic layer deposition (ALD) is evolving beyond binary compounds to complex oxides and doped structures, taking advantage of the nanometer precision ALD provides. In practice, the development of complex ALD-processes ...

The Marasmius oreades agglutinin (MOA) is the holotype of an emerging family of fungal chimerolectins and an active Ca2+/Mn2+-dependent protease, which exhibits a unique papain-like fold with special active site features. ...

Chorismate mutase (CM), an essential enzyme at the branch-point of the shikimate pathway, is required for the biosynthesis of phenylalanine and tyrosine in bacteria, archaea, plants, and fungi. MtCM, the CM from Mycobacterium ...

We investigate the self-assembly process of a surfactant with inverted polarity in water and cyclohexane using both all-atom and coarse-grained hybrid particle-field molecular dynamics simulations. Unlike conventional ...

The contact potential and the resulting charge accumulation or depletion at the electrode/electrolyte interface are investigated for Ni and Cu group metals in contact with the state-of-the-art proton conductor acceptor-doped ...

A general Cu-catalyzed, regioselective method for the N-3-arylation of hydantoins is described. The protocol utilizes aryl(trimethoxyphenyl)iodonium tosylate as the arylating agent in the presence of triethylamine and a ...

In recent years, there has been an increasing focus on the adverse environmental effects from naturally occurring radioactive materials (NORM). Acid rock drainage (ARD) produced by debris from mining and construction work ...

The 3,4-dichloro-N-(1-(dimethylamino)cyclohexyl)methyl benzamide scaffold was studied as a template for 18F-positron emission tomography (18F-PET) radiotracer development emphasizing sensitivity to changes in opioid receptor ...

Cyclometalated gold(III) complexes Au(L)(OAcF)2 (L = phenylpyridine dicarboxylic diester (ppyde) or phenylpyridine dicarboxylic acid (ppydc)) have been prepared reacting Au(OAc)3 with corresponding phenyl pyridines (ppyde ...

More than 100 years since its discovery, the mechanism of the Grignard reaction remains unresolved. Ambiguities arise from the concomitant presence of multiple organomagnesium species and the competing mechanisms involving ...

Proton-transfer-reaction mass spectrometry (PTR-MS) is seeing an increased use of NH4+ ions for the detection of amines and labile oxygenated organic compounds. NH4+ ions are usually generated from ammonia or ammonium-containing ...

Nanoporous amorphous silicon (a-Si) with <5 nm cylindrical pores have been fabricated by phase separation of aluminum (Al) and silicon, forming self-assembled Al nanowires (NWs), followed by subsequent removal of Al by wet ...

The aim of this study was to investigate the potential interference of cyanobacterial metabolites, in particular microcystins (MCs), with steroid hormone biosynthesis. Steroid hormones control many fundamental processes ...

Cyanobacteria are cosmopolitan photosynthetic prokaryotes that can form dense accumulations in aquatic environments. They are able to produce many bioactive metabolites, some of which are potentially endocrine disrupting ...

The kinetics of the O3, OH and NO3 radical reactions with diazomethane were studied in smog chamber experiments employing long-path FTIR and PTR-ToF-MS detection. The rate coefficients were determined to be k CH2NN+O3 =  ...

Reactions between alkenes and methanol or dimethyl ether (DME) on zeolite catalysts are involved in industrial processes that are highly relevant for the transition to renewable carbon sources, such as the Methanol-To-Hydrocarbons ...

Hybrid particle-field methods are computationally efficient approaches for modeling soft matter systems. So far, applications of these methodologies have been limited to constant volume conditions. Here, we reformulate ...

Telechelic polymers contain two chain ends that are able to promote self-assembly into “flowerlike” or interconnected micellar structures. Here, we investigate the molecular exchange kinetics of such micelles using ...

The reaction of CH3NC with OH radicals was studied in smog chamber experiments employing PTR-ToF-MS and long-path FTIR detection. The rate coefficient was determined to be kCH3NC+OH = (7.9 ± 0.6) × 10–11 cm3 molecule–1 s–1 ...

Abstract Purpose of Review Human pancreas-on-a-chip (PoC) technology is quickly advancing as a platform for complex in vitro modeling of islet physiology. This review summarizes the current progress ...

A range of N,C‐chelated, cyclometalated gold(III) complexes Au(ppyR)X2 have been prepared and characterized by spectroscopic, crystallographic, and computational means. Here, ppyH is 2‐phenylpyridine dicarboxylic acid ...

We report on the structural and magnetic properties of the elusive Jahn-Teller active compound NaCrF3, for first time synthesized in large quantities allowing detailed characterization. The crystal structure of NaCrF3 is ...

Low temperature (<500 K) methane steam reforming in an electric field was investigated over various catalysts. To elucidate the factors governing catalytic activity, activity tests and various characterization methods were ...

Abstract. The absence of up-to-date emissions has been a major impediment to accurately simulating aspects of atmospheric chemistry and to precisely quantifying the impact of changes in emissions on air pollution. Hence, ...