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Reference Number EP/V006746/1
Title A Joined-up Approach for New Molecular Simulation Technologies To Harness Ultrafast Photochemistry
Status Started
Energy Categories ENERGY EFFICIENCY (Residential and commercial) 5%;
RENEWABLE ENERGY SOURCES (Solar Energy, Photovoltaics) 5%;
Research Types Basic and strategic applied research 100%
Science and Technology Fields PHYSICAL SCIENCES AND MATHEMATICS (Physics) 50%;
UKERC Cross Cutting Characterisation Not Cross-cutting 100%
Principal Investigator Professor MJ Paterson

School of Engineering and Physical Sciences
Heriot-Watt University
Award Type Standard
Funding Source EPSRC
Start Date 01 February 2021
End Date 31 July 2024
Duration 42 months
Total Grant Value £524,400
Industrial Sectors No relevance to Underpinning Sectors
Region Scotland
Programme NC : Physical Sciences
Investigators Principal Investigator Professor MJ Paterson , School of Engineering and Physical Sciences, Heriot-Watt University (99.999%)
  Other Investigator Professor D Townsend , School of Engineering and Physical Sciences, Heriot-Watt University (0.001%)
  Industrial Collaborator Project Contact , Brown University (0.000%)
Web Site
Abstract 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.We will combine our expertise in electronic structure calculations and quantum dynamics, to create powerful new simulation methods. The team includes two world-leading experimentalists who are each expert in a complementary ultrafast imaging technique. As a team, we will push experiments and theory to achieve greater insight into complex light-activated dynamics in molecules. The project will provide a framework for interpreting multiple complementary state-of-the-art experiments. The long-term goal is to achieve simulations that are sufficiently powerful that we can use computers to design new photoactive molecules for new light-driven technologies. In the later stages of the project, we will tackle complex molecular systems well beyond the current cutting-edge of simulations, which will include exciting applications such as photosensitizers, photostabilizers, photoactive pro-drugs, photovoltaics, photocatalysts, and light-emitting diodes.
Publications (none)
Final Report (none)
Added to Database 13/07/21