Projects
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| Reference Number | EP/V006819/1 | |
| Title | A Joined-up Approach to New Molecular Simulation Technologies to Harness Ultrafast Photochemistry | |
| Status | Completed | |
| Energy Categories | Renewable Energy Sources (Solar Energy, Photovoltaics) 5%; Energy Efficiency (Residential and commercial) 5%; Not Energy Related 90%; |
|
| Research Types | Basic and strategic applied research 100% | |
| Science and Technology Fields | PHYSICAL SCIENCES AND MATHEMATICS (Physics) 50%; PHYSICAL SCIENCES AND MATHEMATICS (Applied Mathematics) 50%; |
|
| UKERC Cross Cutting Characterisation | Not Cross-cutting 100% | |
| Principal Investigator |
Dr AJM Kirrander Oxford Chemistry University of Oxford |
|
| Award Type | Standard | |
| Funding Source | EPSRC | |
| Start Date | 01 February 2021 | |
| End Date | 31 August 2022 | |
| Duration | 19 months | |
| Total Grant Value | £486,146 | |
| Industrial Sectors | Chem. React. Dyn. & mechanisms | |
| Region | South East | |
| Programme | NC : Physical Sciences | |
| Investigators | Principal Investigator | Dr AJM Kirrander , Oxford Chemistry, University of Oxford |
| Web Site | ||
| Objectives | ||
| 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. | |
| Data | No related datasets |
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| Projects | No related projects |
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| Publications | No related publications |
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| Added to Database | 17/09/25 | |
