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 ...

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, ...

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. ...

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 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 ...

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

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 ...

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 ...

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 ...

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, ...

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 = ...

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, ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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. ...

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 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 ...

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 ...

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 ...

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 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 ...

This is the first direct observation that surface proton hopping occurs on SrZrO3 perovskite even under a H2 (i.e. dry) atmosphere. Understanding proton conduction mechanisms on ceramic surfaces under a H2 atmosphere is ...

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 ...

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 ...

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 ...

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 ...

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 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 ...

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 ...

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 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 ...

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 ...

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 ...

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. ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 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 ...

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 ...

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 ...

Metal–organic frameworks (MOFs) show great prospect as catalysts and catalyst support materials. Yet, studies that address their dynamic, kinetic, and mechanistic role in target reactions are scarce. In this study, an ...

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, ...

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 ...

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 ...

The direct conversion of methane to methanol has the potential of substantially reducing methane emissions and flaring, as such a process might provide an alternative for remote natural gas locations. In this report, we ...

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 ...

Here, we report the synthesis and magnetic properties of a novel, centrosymmetric, quasi-1D spin chain system La3VWS3O6, with hexagonal crystal structure (P63/m, a  =  9.460 76(3), c  =  5.518 09(2) Å). Pure powders were ...

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 ...

A new analogue of gambierone, 44-methylgambierone, was isolated from the benthic dinoflagellate Gambierdiscus australes collected from Raoul Island (Rangitahua/Kermadec Islands). This molecule has been previously reported ...

In this work, Co-based cocatalysts are electrodeposited on mesoporous Ta3N5 nanotubes. The electrodeposition time is varied and the optimized photoelectrode reaches a photocurrent density of 6.3 mA/cm2 at 1.23 V vs. SHE, ...

Albatrellus ovinus, the sheep polypore, is a large, dense mushroom being rich in cell wall material. Polysaccharides were isolated by sequential extraction, enzymatic treatment and analyzed with respect to monosaccharide ...

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 ...

The Ruddlesden-Popper phase LaSr3Fe3O10 and its reduced derivatives with nominal composition LaSr3Fe3O10–x, with 0 < x < 1.21, are described in detail with respect to crystal structure, magnetic order, thermal stability ...

Centromeres are defined epigenetically by nucleosomes containing the histone H3 variant CENP ‐A, upon which the constitutive centromere‐associated network of proteins (CCAN ) is built. CENP ‐C is considered to be a central ...

Molecular exchange processes are important equilibration and transport mechanisms in both synthetic and biological self-assembled systems such as micelles, vesicles, and membranes. Still, these processes are not entirely ...

Nickelates, just like their isoelectronic cousins (the cuprate superconductors), are candidates for high temperature superconductivity. As charge density waves (CDW) and superconductivity might share a similar microscopic ...

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 ...

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. ...

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 ...

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 ...

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 ...

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. ...

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 ...

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 ...

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 ...

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 ...

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, ...

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 ...

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 ...

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 ...

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. ...

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 ...

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 ...

The naturally occurring peptide indolicidin from bovine neutrophils exhibits strong biological activity against a broad spectrum of microorganisms. This is believed to arise from selective interactions with the negatively ...

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 ...

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 ...

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 ...

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 ...

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 ...

The authors here report epitaxial growth of the ferrimagnet NixFe3–xO4 (NFO) by atomic layer deposition at low temperatures. Films grow epitaxially at a reactor temperature of 250 °C and require no further postannealing ...

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 ...

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 ...