Most of the properties of materials, from their strength and hardness to their conductivity and colour, are determined...
Water – the molecule of life – is an intriguing substance to study. The properties of water, already...
A new theoretical framework was developed to investigate the electronic and defect properties of ceria (CeO2) by integrating...
Gate dielectrics breakdown (BD) is one of the most challenging areas in the field of semiconductor device reliability....
The global annual production of methanol is ~100 million tonnes, predominately from oil-derived sources using heterogeneous catalysts. Synthesis...
We demonstrate how the integration of machine learning (ML) and density functional theory (DFT) approaches accelerates the discovery...
The layered lithium-ion cathode material LiNiO₂ (LNO) has attracted significant attention due to its high energy density, yet...
Designing crystalline solids with specific functionalities is a challenge due to the complexity of predicting how molecules will...
In this work, MCC researchers develop a quantum dynamical simulation approach revealing in atomistic detail how the charge...
In this work, MCC researchers present a machine learning method that enables molecular dynamics simulations under finite electric...
Lithium-rich oxides and oxyfluorides are an attractive class of materials for next-generation cathodes for lithium-ion batteries, due to...
Computational characterisation of the Mg–H2O dissociation mechanism shows that solution additives can stabilise undercoordinated Mg2+ hydration configurations and subsequently opens-up coordination sites on the central Mg2+ ion towards...
