Hydrogen will play a key role in a zero-emission society, and proton (H+) conducting oxides have gained interest as solid-state electrolytes for next-generation electrochemical devices for fuel cells and electrolyzers. ...

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 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 ...

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 ...

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 ...

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 ...

Thermoelectric materials are able to directly convert heat into electricity, which makes them predestined candidates for the recuperation of waste heat and contributing to a more efficient energy economy. They hold enormous ...

Roughly, three-quarters of the energy produced in the world ends up as waste heat. However, the waste heat can be harvested, stored and reused using specially built heat storage reactors for high- or low-temperature ...

Materials with pores of controlled size and connectivity are of fundamental importance in chemical industry and research. The pores in microporous materials, which have the same dimensions as individual molecules, can be ...

The capture and storage of solar energy in chemical form by a photoelectrochemical (PEC) cell is an elegant and simple solution to the increasing energy demands and needs for chemicals and fuels from non-fossil sources. ...

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. ...

Carbon capture and storage is suggested as one of the solutions to reduce CO2 emissions. Material choice is an important part for the total cost of the transport system for CO2. The present work comprises investigations ...

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 ...

This dissertation aims to study methods of speciation and extraction of metals in industrial solutions. the metals studied has low concentration relative to the main product in the industrial solution. The result is species ...

This dissertation aims at advancing the capability of hybrid particle-field simulations of representing various physical phenomena relevant to biological systems. While hybrid particle-field simulations are computationally ...

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 ...

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 ...

The work described in this thesis has focused on total synthesis directed towards two different classes of secondary metabolites isolated from the Agelas sponge, ageloxime D and analogs, and agelasine F. Ageloximes were ...

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 ...

Cancer is one of the leading causes of premature death in the world and its incidence and mortality are rapidly growing worldwide. Despite the biological heterogeneity of cancer, most patients are still treated with generic ...

Self-assembly represents an easy way to create large quantities of various kinds of nanoparticles. Small molecules are “programmed” to self-organize into nanostructures, without external manipulation. These nanostructures ...

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, ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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, ...

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 ...

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 ...

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 ...

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 ...

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. ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 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 ...

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 ...

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, ...

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 ...

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, ...

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

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 ...

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 ...

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 ...

We report a synthesis method, and structural and magnetic characterization, for the fluoroperovskite NaFeF3. We have developed a wet-chemical method that allows preparation of large volumes of air-sensitive fluoroperovskites ...

The work described in this thesis focused on developing a method to synthesise a variety of organic molecules with imidazophenanthridine or pyrrolophenanthridine ring structures. These are complex structures with previously ...

Late-stage drug attrition and post-market withdrawals attributed to drug-induced liver injury (DILI) has been a prevailing concern for the pharmaceutical industry. The current gaps in preclinical safety assessment impede ...

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 ...

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 ...

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 ...

The hybrid particle-field molecular dynamics method is an efficient alternative to standard particle-based coarse grained approaches. In this work, we propose an automated protocol for optimisation of the effective parameters ...

Subtle changes in the atomic arrangement of NiTiO3 in the ilmenite structure affects its symmetry and properties. At high temperatures, the cations are randomly distributed throughout the structure, resulting in the corundum ...

The layered oxide Na2Zn2TeO6 is a fast Na+ ion conductor and a suitable candidate for application as a solid-state electrolyte. We present a detailed study on how synthesis temperature and Na-content affect the crystal ...

Using a facile one-pot colloidal method, it is now possible to obtain monodisperse Co1−xRex nanoparticles (NPs), with excellent control of Re stoichiometry for x < 0.15. Re-incorporation in terms of a solid solution ...

2‐Nitrophenylboronic acids serve as interesting starting materials for the construction of biphenyl‐ and terphenyl‐based amines if subjected to the Suzuki–Miyaura reaction. Unfortunately, these boronic acids suffer from ...

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 ...

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 ...

In practical applications of indium-tin-oxide (ITO) annealing at temperatures ~400 °C without degrading its electrical and optical properties is an important challenge. In the present work, commercial Indium-tin oxide (ITO) ...

The nuclide 266Bh was produced in the 248Cm(23Na,5n)266Bh reaction at beam energies of 125.9, 130.6, and 135.3 MeV. Decay properties of 266Bh were investigated with a rotating wheel apparatus for α and spontaneous fission ...

All-electron electronic structure methods based on the linear combination of atomic orbitals method with Gaussian basis set discretization offer a well established, compact representation that forms much of the foundation ...

Clarithromycin and congeners are important antibacterial members of the erythromycin A 14-membered macrocyclic lactone family. The macrolide scaffold consists of a multifunctional core that carries both chemically reactive ...

The magnetic properties of iron chalcogenides and pnictides have found much interest as magnetic fluctuations are suggested to drive the formation of Cooper pairs in iron-based superconductors. Here, we have studied the ...

Experimental and kinetic analysis of a chemical system combines autocatalytic amplification of 2‐alkynyl‐5‐pyrimidyl alkanol 2 and 6‐alkynyl‐3‐pyridyl akanol 4 in which 2 acts as a chiral trigger and 4 being the subsequent ...

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 ...

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, ...

Exit from the cell cycle during the establishment of quiescence and upon cell differentiation requires the sustained inactivation of CDK complexes. Fission yeast cells deprived of nitrogen halt cell cycle progression in ...