A Joined-up Approach to New Molecular Simulation Technologies to Harness Ultrafast Photochemistry

Completed

Energy Efficiency(Residential and commercial)
Renewable Energy Sources(Solar Energy, Photovoltaics)
Not Energy Related

Basic and strategic applied research

PHYSICAL SCIENCES AND MATHEMATICS (Physics)
PHYSICAL SCIENCES AND MATHEMATICS (Applied Mathematics)

Not Cross-cutting

Dr AJM Kirrander
Oxford Chemistry
University of Oxford

Standard

EPSRC

01 February 2021

31 August 2022

19 months

£486,146

Chem. React. Dyn. & mechanisms

South East

NC : Physical Sciences

Dr AJM Kirrander, Oxford Chemistry, University of Oxford

Light triggers many important chemical reactions. These include photosynthesis, which converts sunlight to chemical energy and powers most life on earth, human vision, where light is detected using the light-induced isomerisation of a molecule in our retinas, and new technologies such as photodynamic therapies for cancer, photocatalysis, molecular photonics, photovoltaics, and organic light-emitting diodes in displays. Ultrafast imaging experiments that study these types of processes rely on computational modelling to interpret and analyse data and extract chemical and physical insight from the observations. Yet, the computational modelling remains very challenging, in essence because the photon ('light-particle') absorbed by a molecule in a photochemical process carries a large amount of energy, which forces the electrons and nuclei into complex coupled motion described by quantum mechanics, making computations exponentially more difficult than the corresponding system described by classical mechanics. The necessary calculations are composed of two different types of computations, which both require great technical expertise: electronic structure calculations and quantum dynamics.

17/09/25