A Joined-up Approach to New Molecular Simulation Technologies to Harness Ultrafast Photochemistry
Lead Research Organisation:
University of Oxford
Department Name: Oxford Chemistry
Abstract
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Organisations
Publications
Acheson K
(2023)
Automatic Clustering of Excited-State Trajectories: Application to Photoexcited Dynamics
in Journal of Chemical Theory and Computation
Acheson K
(2023)
Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis.
in Journal of chemical theory and computation
Bertram L
(2023)
Mapping the photochemistry of cyclopentadiene: from theory to ultrafast X-ray scattering.
in Faraday discussions
Borne KD
(2024)
Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane.
in Nature chemistry
Coe JP
(2022)
Efficient Computation of Two-Electron Reduced Density Matrices via Selected Configuration Interaction.
in Journal of chemical theory and computation
Cooper JC
(2024)
Valence shell electronically excited states of norbornadiene and quadricyclane.
in The Journal of chemical physics
Craciunescu L
(2023)
Excited-state van der Waals potential energy surfaces for the NO A2S+ + CO2X1Sg+ collision complex.
in The Journal of chemical physics
Donovan R
(2022)
Heavy Rydberg and ion-pair states: chemistry, spectroscopy and theory
in International Reviews in Physical Chemistry
Garrow M
(2025)
Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules
in Communications Chemistry
Huang L
(2024)
The Ring-Closing Reaction of Cyclopentadiene Probed with Ultrafast X-ray Scattering
in The Journal of Physical Chemistry A
Related Projects
| Project Reference | Relationship | Related To | Start | End | Award Value |
|---|---|---|---|---|---|
| EP/V006819/1 | 01/02/2021 | 30/08/2022 | £486,146 | ||
| EP/V006819/2 | Transfer | EP/V006819/1 | 31/08/2022 | 31/01/2025 | £299,592 |
| Description | We demonstrate that significant improvements in our ability to accurately simulate photochemical dynamics in molecules can be achieved by tight integration of electronic structure and nuclear dynamics. |
| Exploitation Route | Computer codes and methods will be published and made accessible to the community. |
| Sectors | Chemicals Digital/Communication/Information Technologies (including Software) Education Energy Environment Pharmaceuticals and Medical Biotechnology |
| Description | Invited talk at AttoBattles 2023 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Important conference |
| Year(s) Of Engagement Activity | 2023 |
| Description | Invited talk at Gordon Conference for Multiphoton Processes |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Important conference |
| Year(s) Of Engagement Activity | 2022 |
| Description | Invited talk at Pulse Institute, Stanford University |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Invited seminar at key institute in my area of research. |
| Year(s) Of Engagement Activity | 2023 |