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 ...

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. ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 = ...

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

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, ...

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 ...

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 ...

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 ...

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 ...

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, ...

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

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. ...

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 ...

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 ...

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 ...

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 ...

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 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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 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, ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 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 ...

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 ...

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 ...

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 ...

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 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 ...

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 ...

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 ...

A series of zeolite ZSM-23 samples prepared with different organic structure-directing agents, gave rise to crystalline phases, which show a large variety of particle dimensions. A detailed analysis of the structure of ...

A series of molybdenum pincer complexes has been shown for the first time to be active in the catalytic hydrogenation of amides. Among the tested catalysts, Mo-1a proved to be particularly well suited for the selective C–N ...

(+)-N6-Hydroxyagelasine D, the enantiomer of the proposed structure of (–)-ageloxime D, as well as N6-hydroxyagelasine analogs were synthesized by selective N-7 alkylation of N6-[tert-butyl(dimethyl)silyloxy]-9-methyl-9H ...

We present a convenient method to form a bottom-up structural organelle model for the endoplasmic reticulum (ER). The model consists of highly dense lipidic nanotubes that are, in terms of morphology and dynamics, reminiscent ...

Background: The opioid analgesic fentanyl and its analogues pose a major health concern due to its high potency and the increasing number of overdose deaths worldwide. The analogues of fentanyl may differ in potency, ...

Cholera is a life-threatening diarrhoeal disease caused by the human pathogen Vibrio cholerae. Infection occurs after ingestion of the bacteria, which colonize the human small intestine and secrete their major virulence ...

N‐methyl‐d‐aspartate receptors (NMDAR) are widely expressed in the brain. GluN2B subunit‐containing NMDARs has recently attracted significant attention as potential pharmacological targets, with emphasis on the functional ...

We investigated the interactions between styrene–maleic acid (SMA) copolymers and phospholipid bilayers, using confocal microscopy and surface acoustic wave resonance (SAR) sensing. For the first time we experimentally ...

Due to its appreciable electro-optical properties, potassium tantalate niobate (KTN) thin films of high quality are expected to enhance the functionality of integrated photonics optical modulators. Unfortunately, they are ...

We apply a high-resolution chemical transport model (GEOS-Chem CTM) with updated treatment of volatile organic compounds (VOCs) and a comprehensive suite of airborne datasets over North America to (i) characterize the VOC ...

When exposed to steam, zeolite catalysts are irreversibly deactivated by loss of acidity and framework degradation caused by dealumination. Steaming typically occurs at elevated temperatures, making it challenging to ...

The cubic Ba0.5La0.5CoO3‐δ was synthesized using solid state reaction. The structural properties were determined by the simultaneous refinement of Synchrotron Powder X‐ray Diffraction and Neutron Powder Diffraction data. ...

Bimetallic nanocatalysts are key enablers of current chemical technologies, including car exhaust converters and fuel cells, and play a crucial role in industry to promote a wide range of chemical reactions. However, owing ...

A selective sampling procedure is applied to reduce the number of density functional theory calculations needed to find energetically favorable grain boundary structures. The procedure is based on a machine learning algorithm ...

Non-alcoholic fatty liver disease (NAFLD) is a very common indication for liver transplantation. How fat-rich diets promote progression from fatty liver to more damaging inflammatory and fibrotic stages is poorly understood. ...

We present a short and efficient way of synthesizing two synthetically versatile 4-quinolone-3-carboxylate building blocks by cyclopropanation-ring expansion of 3-chloroindoles with α-halodiazoacetates as the key step. ...

Functionalization of metal-organic frameworks (MOFs) with noble metals is a promising way for producing new versatile catalysts that will combine the outstanding porosity and specific surface area of MOFs with high catalytic ...

The successful synthesis of metal−organic framework (MOF) compounds relies on an intricate interplay between the components of the synthesis liquor at the given synthesis conditions. Herein, we explore the interdependence ...

The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions with a Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown to converge to the correct ...

Ta3N5 nanotubes (NTs) were obtained from nitridation of Ta2O5 NTs, which were grown directly on Ta foil through a 2-step anodization procedure. With Co(OH)x decoration, a photocurrent density as high as 2.3 mA cm−2 (1.23 ...

Potassium sodium niobate (KNN) has long been considered a viable candidate for replacing lead‐based materials in piezo‐ and ferroelectric devices. The introduction of KNN on an industrial scale is highly awaited; however, ...

n quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schrödinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze ...

The sorbent enhanced water-gas shift (SEWGS) process has great potential for CO2 capture and is thereby a realistic alternative to conventional post-combustion capture by gas emission scrubbing. Nevertheless, better ...

C–H activation reactions are generally associated with relatively low turnover numbers (TONs) and high catalyst concentrations due to a combination of low catalyst stability and activity, highlighting the need for recyclable ...

The formulation of the time-dependent Schrödinger equation in terms of coupled-cluster theory is outlined, with emphasis on the bivariational framework and its classical Hamiltonian structure. An indefinite inner product ...

Mineral inclusions are common and have been widely used to investigate complex geological history. When a rock undergoes cooling and decompression after the entrapment of an inclusion into a host mineral, residual pressure ...

Diarrhea caused by enterotoxigenic Escherichia coli (ETEC) is one of the leading causes of mortality in children under five years of age and is a great burden on developing countries. The major virulence factor of the ...

We have investigated how layered structures of TiO2 and Eu2O3 on the subnanometer scale control the optical absorption, energy transfer, emission and quenching mechanisms in sensitized lanthanide luminescence systems. By ...

Phosphoramides are an interesting alternative to the thiourea motif that has long been used in organocatalysis. In the R1N(H)-P(O)(R3)-N(H)R2 formulation, phosphoramides give the advantage of having a third variable ...

The Coupled-Cluster (CC) theory is one of the most successful high precision methods used to solve the stationary Schrödinger equation. In this article, we address the mathematical foundation of this theory with focus on ...

The current study extends the insight into solid-state diffusion in alloys of the Platinum Group Metals (PGMs). Thereby, we pave the way for tailor making surface compositions of binary platinum (Pt) – rhodium (Rh) model ...

The current work explores the feasibility to improve the performance of a Direct Carbon Fuel Cell (DCFC): CO2 + bituminous coal|Co-CeO2/YSZ/Ag|Air by infusing a gasification catalyst (Co/CeO2) and/or Li-K carbonates mixture ...

Herein we report on the first successful airborne deployment of the CHemical Analysis of AeRosol ONline (CHARON) particle inlet which allowed us to measure the chemical composition of atmospheric submicrometer particles ...

The partial vibrational density of states (pVDOS) of ice Ih, as simulated by first principle modeling based on density functional theory (DFT), is utilized for computing the Cartesian components of the proton and oxygen ...

Nano liquid chromatography (nanoLC), with columns having an inner diameter (ID) of ≤100 μm, can provide enhanced sensitivity and enable analysis of limited samples. NanoLC has become an established tool in omics research, ...

Hydrogen production from water electrolysis is a key enabling energy storage technology for the large-scale deployment of intermittent renewable energy sources. Proton ceramic electrolysers (PCEs) can produce dry pressurized ...

The self‐assembly process in aqueous solutions of the methoxyl‐poly(ethylene glycol)‐block ‐poly(2‐acrylamido‐2‐methyl‐1‐propanesulfonic sodium)‐block ‐poly(N ‐isopropyl acrylamide) (PNIPAAM) triblock copolymer, synthesized ...

Black TiO2 has emerged as one of the most promising photocatalysts recently discovered. The reason behind its catalytic activity is considered to be due to the presence of defects and Ti3+ species at the surface of black ...

A novel cellular automaton (CA) for simulating biological membrane rupture is proposed. Constructed via simple rules governing deformation, tension, and fracture, the CA incorporates ideas from standard percolation models ...

In recent years, the scientific community has shown an increasing interest in regards to the investigation of novel materials for the intercalation of lithium atoms, suitable for application as cathodes in the new generations ...

Organic aerosol (OA) is one of the main components of the global particulate burden and intimately links natural and anthropogenic emissions with air quality and climate. It is challenging to accurately represent OA in ...

We apply inline electron holography to investigate the electrostatic potential across an individual BaZr0.9Y0.1O3 grain boundary. With holography, we measure a grain boundary potential of −1.3 V. Electron energy loss ...

Platycodon grandiflorus is a plant widely used in traditional Chinese medicine, of which polysaccharides are reported to be the main components responsible for its bio-functions. In this work, the inulin-type fructan (PGF) ...

Since its discovery more than a century ago, oxytocin has become one of the most intensively studied molecules in behavioral biology. In the last five years, Psychoneuroendocrinology has published more than 500 articles ...

Oxysterols can contribute to proliferation of breast cancer through activation of the Estrogen Receptors, and to metastasis through activation of the Liver X Receptors. Endogenous levels of both esterified and free ...

Many laboratory courses consist of short and seemingly unconnected individual laboratory exercises. To increase the course consistency, relevance, and student engagement, we have developed a research‐inspired and project‐based ...

We have constructed thin films of organic–inorganic hybrid character by combining titanium tetra-isopropoxide (TTIP) and the nucleobases thymine, uracil or adenine using the molecular layer deposition (MLD) approach. Such ...