Magnetic properties are an important application area in quantum chemistry. However, for the most widely used method in electronic structure calculations, density-functional theory, it is still not understood how to ...

Quinolones are a class of synthetic compounds that are used as antibacterial agents since their discovery in the 1960s. Their chemical synthesis has mostly been based on ring-closing reactions, for instance the Gould-Jacobs ...

A one pot catalytic system which involves Cu and an alkoxide co-catalyst has been used for methanol (MeOH) synthesis at low temperature. Up to about 92% syngas conversion per pass and more than 90% selectivity to MeOH (the ...

The catalytic mechanism of the cyclic amidohydrolase isatin hydrolase depends on a catalytically active manganese in the substrate-binding pocket. The Mn2+ ion is bound by a motif also present in other metal dependent ...

Hydride anion-conducting oxyhydrides have recently emerged as a brand new class of ionic conductors. Here we shed a first light onto their local vibrations, bonding mechanisms, and anion migration properties using the ...

Positron emission tomography (PET) is one of the most sensitive in vivo imaging techniques available to clinicians and researchers. It helps in understanding the biological interactions and mechanism of various diseases ...

Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant, resulting in errors when modelling properties like optical ...

Metal alkylidenes, which are key organometallic intermediates in reactions such as olefination or alkene and alkane metathesis, are typically generated from metal dialkyl compounds [M](CH2R)2 that show distinctively ...

The mathematical foundation of the so-called extended coupled-cluster method for the solution of the many-fermion Schrödinger equation is here developed. We prove an existence and uniqueness result, both in the full ...

Two of the biggest challenges for the world today are the global warming, partly resulting from the increased CO2 emissions, and the need of new energy sources due to an increasing world population and the necessary ...

This thesis has got two parts within the common theme of Diels-Alder reactions. One part starts with the group of natural products called asmarines. These compounds, which were found in the red sea sponges, were believed ...

Objectives In vivo evaluations of a gonadotropin releasing hormone-receptor single photon emission computed tomography radiotracer for non-invasive detection of gonadotropin releasing homone-receptors in ...

The increasing demand for faster and more efficient separations for biological samples have driven organic polymer-based monolithic columns back into the spotlight. The nature of the monolithic structure allows the use of ...

Several studies have demonstrated that MgH2 is a promising conversion-type anode toward Li. A major obstacle is the reversible capacity during cycling. Electrochemical co-existence of a mixed metal hydride-oxide conversion ...

In order to mitigate climate change driven by the observed high levels of carbon dioxide (CO2) in the atmosphere, many micro and nano-porous materials are being investigated for CO2 selectivity, capture and storage (CCS) ...

Methods for characterization of additives in decorative type paint are needed to better understand the underlying chemistry. Little information is given by suppliers, and the complexity of paint makes understanding the ...

The availability of many elements is decreasing due to extended use. One possible solution to this problem is the recovery of metals from waste. Fly ash from municipal solid waste (MSW) incineration contains many metals ...

Cu nanoparticles are known to be very active for methanol (MeOH) synthesis at relatively low temperatures, such that smaller particle sizes yield better MeOH productivity. We aimed to control Cu nanoparticle (NP) size and ...

Magnetically induced current densities and ring-current pathways have been calculated at density functional theory (DFT) and second-order Møller–Plesset perturbation theory (MP2) levels of theory for a set of expanded ...

There is a need for comprehensive analysis of the dried blood spot (DBS) metabolome to study both new and known inborn errors of metabolism (IEM). The purpose of this study was to complete and evaluate an untargeted ...

The topology of twisted molecular rings is characterized by the linking number, which is equal to the sum of the twist—a local property of the molecular frame—and the writhe—a global parameter, which represents the bending ...

An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham ...

Aromatic properties of two recently synthesized dithienothiophene-bridged (DTT) [34]octaphyrins have been investigated by calculating magnetically induced current densities and vertical excitation energies. These intriguing ...

Titanium Silicalite-1 (TS-1), because of its crystalline structure and its well-defined Ti sites, represents the prototype of a single site catalyst. According to this fundamental aspect and to the relevant role of TS-1 ...

Diffusivity on the A- and B-site of polycrystalline perovskite CaMnO3-δ with Ca deficiency and spinel CaMn2O4 (marokite) as a secondary phase was studied using chemical tracers and secondary ion mass spectrometry (SIMS) ...

Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant, resulting in errors when modelling properties like optical ...

Abstract A synthetic strategy towards 8-hydroxyphenanthridines (6) was previously developed in our group, where intramolecular Diels-Alder of furan (IMDAF) was the key step. This was a continuation of a previous work as ...

Glioblastoma is the most common and aggressive form of brain cancer. Even with comprehensive treatment regimes, patients face an expected survival of only 15 months. Currently, methods for assessing treatment response are ...

Fungi and plants do not have an adaptive immune system. Innate immunity serves as their sole defense, often based on carbohydrate recognition by lectins. In a twist of nature, as revealed by Sommer et al. (2018) in this ...

Corynebacterium glutamicum is widely used for the industrial production of amino acids, nucleotides, and vitamins. The shikimate pathway enzymes DAHP synthase (CgDS, Cg2391) and chorismate mutase (CgCM, Cgl0853) play a key ...

Aim: For isolation of exosomes, differential ultracentrifugation and an isolation kit from a major vendor were compared. Materials & methods: ‘Case study’ exosomes isolated from patient-derived cells from glioblastoma ...

A detailed account of the Kohn–Sham (KS) algorithm from quantum chemistry, formulated rigorously in the very general setting of convex analysis on Banach spaces, is given here. Starting from a Levy–Lieb-type functional, ...

We present a generalization of the divide–expand–consolidate (DEC) framework for local coupled-cluster calculations to periodic systems and test it at the second-order Møller–Plesset (MP2) level of theory. For simple model ...

East Asia is the strongest global source region for anthropogenic black carbon (BC), the mostimportant light-absorbing aerosol contributing to direct radiative climate forcing. To provide extendedobservational constraints ...

The San Joaquin Valley (SJV) of California experiences high concentrations of particulate matterNH4NO3during episodes of meteorological stagnation in winter. A rich data set of observations related toNH4NO3formation was ...

Most environmental monitoring programs on organic contaminants, such as persistent organic pollutants (POPs), have a restricted explicit geographical scope, targeting a specific country or region. Such programs often aim ...

nm-Range forces acting between calcite surfaces in water affect macroscopic properties of carbonate rocks and calcite-based granular materials and are significantly influenced by calcite surface recrystallization. We suggest ...

We develop and test specific coarse-grained models for charged amphiphilic systems such as palmitoyloleoylphosphatidylglycerol (POPG) lipid bilayer and sodium dodecyl sulfate (SDS) surfactant in an aqueous environment, to ...

Med den økende forekomsten av multiresistente patogene organismer er det et stort behov for alternativer til de konvensjonelle antimikrobielle medisinene som finnes på markedet i dag. Antimikrobielle peptider (AMPer) er ...

This thesis contributed to the field of human exposure to environmental pollutants called poly- and perfluoroalkyl substances (PFASs). Daily intakes of PFASs via ingestion, inhalation, and dermal absorption were estimated ...

The capability of coarse-grained models based on the MARTINI mapping to reproduce the gel-liquid phase transition in saturated and unsaturated model lipids was investigated. We found that the model is able to reproduce a ...

In order to adopt water electrolyzers as a main hydrogen production system, it is critical to develop inexpensive and earth-abundant catalysts. Currently, both half-reactions in water splitting depend heavily on noble metal ...

We propose the first model of a polypeptide chain based on a hybrid-particle field approach. The intramolecular potential is built on a two-bead coarse grain mapping for each amino acid. We employ a combined potential for ...

The isotopic distribution of nuclei produced in the 50Ti + 249Cf reaction has been studied at the gas-filled recoil separator TASCA at GSI Darmstadt, which separates ions according to differences in magnetic rigidity. The ...

Targeted cancer immunotherapy offers increased efficacy concomitantly with reduced side effects. One antibody with promising clinical potential is 14F7, which specifically recognises the NeuGc GM3 ganglioside. This antigen ...

We describe the mechanism of self-aggregation of α-tocopherol transfer protein into a spherical nanocage employing Monte Carlo simulations. The protein is modeled by a patchy coarse-grained representation, where the ...

Thin film of silicon is an interesting material for many technological applications in electronic industry and in energy harvesting technologies, but requires a method for controlled growth of thin films. The purpose of ...

Ambient air is a core medium for monitoring of persistent organic pollutants (POPs) under the Stockholm Convention and is used in studies of global transports of POPs and their atmospheric sources and source regions. Still, ...

Increasing levels of toxic mecury (Hg) is found in surface waters in boreal parts of Fennoscandia. This is of great concern, as the methylmercury (MeHg) form, can be introduced and accumulate in the aquatic food chain. One ...

Up until now, the antibacterial 8-azaquinolones have been prepared using various ring-closing reactions. This work demonstrates the attempted synthesis of 8-azaquinolone antibacterial agents using a synthetic route that ...

About 5% of solar radiation comes from the ultraviolet (UV) region. It carries high energy and can do serious damage to living organisms. The eye of animals and humans is a critically exposed area and contains UV absorbing ...

5,15‐Dioxaporphyrin was synthesized for the first time by a nucleophilic aromatic substitution reaction of a nickel bis(α,α′‐dibromodipyrrin) complex with benzaldoxime, followed by an intramolecular annulation of the ...

A computational study on the molecular mechanism of formic acid dehydrogenation in the presence of Cu-amine complex has been carried out in order to shed light on the role of the amine in determining the catalyst activity. ...

Over the past three decades, increasing concentrations of dissolved natural organic matter (DNOM) have been observed in Nordic surface waters. This increase has an effect on the natural environment because DNOM impacts the ...

The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different ...

A method for calculating stored magnetic energy in a thin superconducting film based on quantitative magneto-optical imaging is developed. Energy and magnetic moment are determined with these calculations for full hysteresis ...

Transition metal containing polyanion compounds are effective excellent electrode materials for sodium-ion batteries due to their high intrinsic electrochemical potentials and to the resulting high energy density. Iron ...

The crystal structure of L-valyl-L-leucine aceto­nitrile solvate presented here adds to 24 previously reported structures of dipeptides constructed from the five nonpolar amino acids L-alanine, L-valine, L-isoleucine, ...

Mo/H‐ZSM‐5 has been studied using a combination of operando X‐ray absorption spectroscopy and High Resolution Powder Diffraction in order to study the evolution of Mo species and their location within the zeolite pores. ...

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, ...

0metal-alkyl complexes (M = Ti, Zr, and Hf) show specific activity and selectivity in olefin polymerization and oligomerization depending on their ligand set and charge. Here, we show by a combined experimental and ...

External non-uniform magnetic fields acting on molecules induce non-collinear spin densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the ...

We present a kinetic energy tensor that unifies a scalar kinetic energy density commonly used in meta-generalized gradient approximation functionals and the vorticity density that appears in paramagnetic current-density-functional ...

Two series of Zn-ZSM-5 catalysts were prepared by ion exchanging two commercial zeolites with different Si/Al ratios (40 and 15) with increasing Zn loadings. The nature of the Zn sites in the zeolite was studied by ...

The deactivation of zeolite catalyst H-ZSM-5 by coking during the conversion of methanol to hydrocarbons was monitored by high-energy space- and time-resolved operando X-ray diffraction (XRD) . Space resolution was achieved ...

The methanol-to-hydrocarbons (MTH) reaction represents a versatile, industrially viable alternative to crude-oil based processes for the production of chemicals and fuels. In the MTH reaction, the shape selectivity of ...

In the present study, a series of H-ZSM-22 mesoporous catalysts resulting from three different desilication treatments (NaOH treatment, treatment using mixtures of NaOH/CTAB and using mixtures of NaOH/TBAOH) and sequential ...

We review the structural chemistry and reactivity of copper-exchanged molecular sieves with chabazite (CHA) topology, as an industrially applied catalyst in ammonia mediated reduction of harmful nitrogen oxides (NH3-SCR) ...

Flavodoxins (Flds) are small, bacterial proteins that transfer electrons to various redox enzymes. Flavodoxins are reduced by ferredoxin/flavodoxin NADP+ oxidoreductases (FNRs), but little is known of the FNR-Fld interaction. ...

Nitric oxide (NO) produced by mammalian nitric oxide synthases (mNOSs) is an important mediator in a variety of physiological functions. Crystal structures of mNOSs have shown strong conservation of the active‐site residue ...

A complete chemical and morphological analysis of the evolution of battery electrode materials can be achieved combining different and complementary techniques. Operando small-angle X-ray scattering (SAXS) and wide-angle ...

We herein report inter-diffusion across the interface between p-type Ni0.98Li0.02O and n-type Zn0.98Al0.02O for various applications including p-n-heterojunction diodes and oxide thermoelectrics. Diffusion couples were ...