Multiscale Modelling of Electronic and Defect Properties of Cerium Oxides

Multiscale Modelling of Electronic and Defect Properties of Cerium Oxides

A new theoretical framework was developed to investigate the electronic and defect properties of ceria (CeO2) by integrating ...

Mechanism of dielectric breakdown in oxide films

Mechanism of dielectric breakdown in oxide films

Gate dielectrics breakdown (BD) is one of the most challenging areas in the field of semiconductor device reliability. Despite massive ...

Improving Pd-based alloy catalysts for CO2 hydrogenation with Density Functional Theory and Artificial Intelligence

Improving Pd-based alloy catalysts for CO2 hydrogenation with Density Functional Theory and Artificial Intelligence

The global annual production of methanol is ~100 million tonnes, predominately from oil-derived sources using heterogeneous catalysts. ...

Accelerated Materials Discovery for Solid State Hydrogen Storage Applications Using Machine Learning and Density Functional Theory Simulations

Accelerated Materials Discovery for Solid State Hydrogen Storage Applications Using Machine Learning and Density Functional Theory Simulations

We demonstrate how the integration of machine learning (ML) and density functional theory (DFT) approaches accelerates the discovery ...

Defect chemistry of the layered lithium-ion cathode material LiNiO₂

Defect chemistry of the layered lithium-ion cathode material LiNiO₂

The layered lithium-ion cathode material LiNiO₂ (LNO) has attracted significant attention due to its high energy density, yet ...

Simulation-led discovery of porous non-metal organic frameworks for energy applications

Simulation-led discovery of porous non-metal organic frameworks for energy applications

Designing crystalline solids with specific functionalities is a challenge due to the complexity of predicting how molecules will ...

Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder

Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder

In this work, MCC researchers develop a quantum dynamical simulation approach revealing in atomistic detail how the charge carrier ...

Machine learning the electric field response of condensed phase systems using perturbed neural network potentials

Machine learning the electric field response of condensed phase systems using perturbed neural network potentials

In this work, MCC researchers present a machine learning method that enables molecular dynamics simulations under finite electric ...

Lithium-rich oxides and oxyfluorides for electrochemical energy storage

Lithium-rich oxides and oxyfluorides for electrochemical energy storage

Lithium-rich oxides and oxyfluorides are an attractive class of materials for next-generation cathodes for lithium-ion batteries, due ...