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PhD studentship on high temperature superconductivity

A PhD studentship is available at University College London for a project to model high temperature superconductors using ChemShell.

Influence of solvent on selective catalytic reduction of nitrogen oxides with ammonia over Cu-CHA zeolite

Influence of solvent on selective catalytic reduction of nitrogen oxides with ammonia over Cu-CHA zeolite

The NH3-SCR reaction mechanism on Cu-CHA has been studied using QM/MM calculations and DRIFTS spectroscopy to investigate solvent effects.

QM/MM calculations assist the development of a robust shell-model interatomic potential for CeO2

QM/MM calculations assist the development of a robust shell-model interatomic potential for CeO2

A novel strategy that employs accurate ionic polarisabilities, defect structures, and formation energies calculated by the QM/MM ...

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