Software

The group contributes to the development of computational chemistry software and tools :

Fromage (FRamewOrk for Molecular AGgregate Excitations) is a Python framework designed to facilitate the study of molecular aggregates in the excited state.

The documentation can be found here

Newton-X is a popular program to perform nonadiabatic dynamics simulations with the Surface Hopping approach led by Prof. Mario Barbatti .

CALDEN: A code for classifying excited states composed of various molecular units allowing the classification of local, delocalised and charge transfer excitations.  Available under request (email: r-crespo-otero@ucl.ac.uk)

@ UCL-Chemistry