For years, scientists in the field of molecular dynamics have been squeezed in their research. Traditional simulations that they have been using to track how atoms and molecules move through a system ...

This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: Deciding whether the electromagnetic fields in molecular polaritons should be ...

Molecular dynamics simulations have become indispensable for elucidating the microscopic details of water and its hydrogen bond network. These computational methods enable the characterisation of ...