The analytic gradient is derived for the frozen domain formulation of the fragment molecular orbital (FMO) method combined with the polarizable continuum model. The accuracy is tested in comparison to ...

Biochemical recognition processes mediated through π-stacking interactions are a potential target for rational drug synthesis. A combination of electrostatic, hydrophobic, solvation, charge-transfer, ...

In modern devices, such as phone screens or advanced sensors, light is often generated by pairs of organic molecules, where one molecule, known as the donor, transmits electrons, and the other, ...