Designing crystalline solids with specific functionalities is a challenge due to the complexity of predicting how molecules will assemble in the solid state. Traditional methods for discovering new functional materials rely heavily on trial and error, which is...
In this work, MCC researchers develop a quantum dynamical simulation approach revealing in atomistic detail how the charge carrier wavefunction moves along a temperature gradient in an organic molecular crystal resulting in thermoelectric charge transport....
In this work, MCC researchers present a machine learning method that enables molecular dynamics simulations under finite electric fields at length and time scales previously unattainable with traditional first-principles approaches. Using ARCHER2 they demonstrate its...
Lithium-rich oxides and oxyfluorides are an attractive class of materials for next-generation cathodes for lithium-ion batteries, due to their high theoretical energy density, low cost and potential to be composed of Earth-abundant elements. These cathode materials...
