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Nature’s Blueprint for a Sustainable Future: Unlocking the Power of Metalloporphyrins for CO₂Conversion Metalloporphyrins, nature’s remarkable molecular machines, are found in everything from the chlorophyll in plants that powers photosynthesis to the haemoglobin in our blood that carries oxygen. These…

When two layers of graphene are stacked and twisted at a precise angle of 1.1 degrees, they start to behave in unusual ways, like becoming insulators or even superconductors (which can conduct electricity without resistance). To understand why this happens,…

A new model is presented to predict hydrogen-assisted fatigue. The model combines a phase field description of fracture and fatigue, stress-assisted hydrogen diffusion, and a toughness degradation formulation with cyclic and hydrogen contributions. Hydrogen-assisted fatigue crack growth predictions exhibit an…

Accelerating defect modelling with Machine Learning. Point defects make or break materials’ functionality. They limit the performance of solar cells, control charging and degradation rates in batteries, increase reaction rates in catalysts and can be used as qubits for quantum…

Have you noticed that your phone battery seems to hold less charge than when you first bought it? One key reason is the mechanical fracture of electrode particles inside the lithium-ion battery. Researchers have found that a novel microstructure design,…

Understanding how molecules behave and interact when exposed to light is crucial for studying solar energy, photosynthesis and catalysis. Nonadiabatic molecular dynamics provides a framework for studying these complex processes, where the interplay between electronic and nuclear motion is essential.…

In organic semiconductors, charge carriers may form delocalized or localized quasiparticles depending on molecular properties and environmental effects. Here, it is shown how structural and electrostatic disorder induce localization. DOI: Authors: Ljiljana Stojanović, Jack Coker, Samuele Giannini, Giacomo Londi, Anders…

Hair care formulations like shampoos and conditioners contain a mixture of surfactants and polyelectrolytes to modify different properties. One important target of conditioners is to leave the hair feeling smooth, by reducing friction. In this study, we use non-equilibrium molecular…

Boosting Photocatalysis with 2D Heterostructures. A team led by Azeem Nabi at University of Gujrat (Pakistan) and Devis Di Tommaso (Queen Mary University of London) explored computationally van der Waals heterostructures combining boron arsenide (BAs) and Janus MXY monolayers (M…

This manuscript reports molecular simulations of bolaamphiphiles, elongated molecules with attractive moieties on each end. An initial portion of the manuscript deals with the algorithms developed to obtain the macroscopic behaviour of these fluids from the knowledge of their interactions…