Structured and porous materials particularly suitable as polarizing agents in dissolution dynamic nuclear polarization

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Cyclopropanes have emerged as powerful C3 building blocks in organic synthesis. Cyclopropanes serve as precursors to generate reactive intermediates in various total syntheses of natural products and bioactive molecules. Several strategies have been develo ...

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

Ynolates or ketenyl anions, [RCCO]-, are negatively charged reactive intermediates, which can be generated in situ and used for divergent chemical transformations. Ynolates can react either at the oxygen or carbon centres or across the C-C triple bond, mak ...

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

The adverse health effects of air pollution around the world have been associated with the inhalation of fine particulate matter (PM2.5). Such outcomes are thought to be related to the induction of oxidative stress due to the excess formation of reactive o ...

Nowadays, Liquid Composite Molding techniques are often used to manufacture high quality fiber reinforced composite parts at a relatively low cost. These involve an infiltration process, in which a liquid resin is forced to ingress into a dry fibrous porou ...

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable molecules ...

Goods can exhibit positive externalities impacting decisions of customers in social networks. Suppliers can integrate these externalities in their pricing strategies to increase their revenue. Besides optimizing the prize, suppliers also have to consider t ...

Recent developments in network neuroscience have highlighted the importance of developing techniques for analysing and modelling brain networks. A particularly powerful approach for studying complex neural systems is to formulate generative models that use ...

Despite numerous applications of physically-based models for incised landscapes, their applicability for overland flow on unchanneled surfaces is not known. This work challenges a widely used landscape evolution model for the case of non-uniform rainfall a ...

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

Group 9 metals, in particular Rh III complexes with cyclopentadienyl ligands, are competent C–H activation catalysts. Recently, a Cp*Rh III catalyzed reaction of alkenes with N -enoxyphthalimides showed divergent outcome based on the solvent, with carboami ...

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

The need for efficient and selective catalysts, capable of driving important conversions to build a more sustainable society, encourages the development of synthetic approaches towards new nanomaterials. Cu-based bimetallic nanoparticles (NPs) promise to f ...

Pyrene is one of the most widely investigated aromatic hydrocarbons given to its unique optical and electronic properties. Hence, pyrene-based ligands have been attractive for the synthesis of metal–organic frameworks (MOFs) in the last few years. In this ...

The conversion of intermittent renewable energy resources in the form of chemical bond, such as hydrogen production from electrochemical water splitting, is a promising way to satisfy the future global energy demand and address the environmental issues. Th ...

Air pollution is a major environmental health risk and it contributes to respiratory and cardiovascular diseases and excess mortality worldwide. The adverse health effects have been associated with the inhalation of fine particulate matter (PM2.5) and indu ...

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

Streams are key components of the global carbon (C) cycle. The river network conceptualization moved from the pipelineâ idea, in which C is solely transported, to the active ecosystemâ concept, in which both terrestrial derived and autochthonous C ...

Structured and porous materials particularly suitable as polarizing agents in dissolution dynamic nuclear polarization

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Photo-mediated generation of radical synthons from cyclopropanes

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Synthesis, isolation and application of a sila-ketenyl anion

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Influence of aerosol acidity and organic ligands on transition metal solubility and oxidative potential of fine particulate matter in urban environments

Visualization and modelling of dynamic flow in fibrous preforms for liquid composite molding

Modelling of metal alloys in realistic conditions with machine learning

cell2mol: encoding chemistry to interpret crystallographic data

Maintenance scheduling of manufacturing systems based on optimal price of the network

Investigating cognitive ability using action-based models of structural brain networks

Applicability of the landscape evolution model in the absence of rills

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Mapping Catalyst‐Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions

Modeling non-covalent interactions in condensed phase

Galvanic replacement reactions of Ga and In with Cu for the synthesis of bimetallic nanoparticles

Pyrene-based metal organic frameworks: from synthesis to applications

Atomic Level Insights of Non-Noble Metal Catalysts for the Oxygen Evolution Reaction

The influence of chemical composition, aerosol acidity, and metal dissolution on the oxidative potential of fine particulate matter and redox potential of the lung lining fluid

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Modeling of Stream Metabolism from Reach-scale to the Scale of Entire River Networks