Next Generation Experiment and Theory for Photoelectron Spectroscopy
Lead Research Organisation:
UNIVERSITY OF OXFORD
Department Name: Oxford Chemistry
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Publications
Acheson K
(2023)
Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis.
in Journal of chemical theory and computation
Acheson K
(2023)
Automatic Clustering of Excited-State Trajectories: Application to Photoexcited Dynamics.
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
Chanbasha B
(2023)
Model - state-of-the-art modelling and computational analysis of reactive sites: general discussion.
in Faraday discussions
Cigrang L
(2025)
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
in The Journal of Physical Chemistry A
Cooper JC
(2024)
Valence shell electronically excited states of norbornadiene and quadricyclane.
in The Journal of chemical physics
Cooper JC
(2025)
Electronic structure of norbornadiene and quadricyclane.
in Physical chemistry chemical physics : PCCP
Cooper JC
(2025)
Photoexcited dynamics of the valence states of norbornadiene.
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
| Description | We investigate the nonadiabatic quantum molecular dynamics responsible for nonradiative decay and photochemical reactions in excited molecules. As part of this we have begun evaluating methods for calculating photoelectron cross-sections in order to better interpret ultrafast photoelectron spectroscopy experiments from aligned and arbitrary orientated molecules in the gas-phase. |
| Exploitation Route | This project aims to open up new ultrafast experimental methodologies and develop the theoretical and computational tools required to interpret such experiments. |
| Sectors | Aerospace Defence and Marine Chemicals Education Electronics Energy Environment Pharmaceuticals and Medical Biotechnology |
| Description | NSF/EPSRC bilateral call for quantum information science |
| Geographic Reach | Multiple continents/international |
| Policy Influence Type | Participation in a guidance/advisory committee |
| URL | https://arxiv.org/html/2409.04264v1 |
| Description | UK XFEL Scientific Case |
| Geographic Reach | National |
| Policy Influence Type | Contribution to a national consultation/review |
| URL | https://www.xfel.ac.uk/ |
| Description | International Exchanges 2024 Global Round 2 |
| Amount | £12,000 (GBP) |
| Funding ID | IES\R2\242180 |
| Organisation | The Royal Society |
| Sector | Charity/Non Profit |
| Country | United Kingdom |
| Start | 08/2025 |
| End | 10/2027 |
| Description | Ab initio theory for excited states |
| Organisation | Uppsala University |
| Country | Sweden |
| Sector | Academic/University |
| PI Contribution | Collaboration on ab initio theory for excited electronic states. |
| Collaborator Contribution | Collaboration on ab initio theory for excited electronic states. |
| Impact | Multiple publications, conferences |
| Start Year | 2022 |
| Description | Brown University |
| Organisation | Brown University |
| Country | United States |
| Sector | Academic/University |
| PI Contribution | Theory and analysis for new x-ray scattering experiments, development of algorithms for the interpretation of experiments. Tools for inversion of experimental data. |
| Collaborator Contribution | Sharing of existing and future data sets, and hosting and send PhD-students/postdocs according to the schedule in the project. One Brown PhD student, Ms. Lingyu Ma, in particular participates in our work. Experimental developments that require major effort and involve a large part of the research team at Brown (currently one senior scientist, one postdoc, and 5 PhD students). The Brown group carries out laboratory-based experiments on the targets in preparation for the ultrafast x-ray scattering experiments carried out at LCLS-II and develop the necessary sample delivery systems.The PI at Brown coordinates with facility scientists (notably Dr Minitti on experimental setup, Dr Forbes on optical lasers, Dr Yavas on detectors, Dr Ratner on x-ray characterization, and Dr Lane at the European XFEL on data processing) and their own commitment is 5% of their time over the course of the project. The Brown team also contribute the use of their in-house photoelectron spectroscopy laboratory, |
| Impact | Effectively all research publications listed. |
| Start Year | 2022 |
| Description | Collaboration with Sebastian Fernandez-Alberti |
| Organisation | National University of Quilmes |
| Country | Argentina |
| Sector | Academic/University |
| PI Contribution | Joint research on quantum molecular dynamics and experimental observables. |
| Collaborator Contribution | Joint research on quantum molecular dynamics and experimental observables. |
| Impact | Publications |
| Start Year | 2025 |
| Description | SLAC/LCLS |
| Organisation | Stanford University |
| Department | SLAC National Accelerator Laboratory |
| Country | United States |
| Sector | Public |
| PI Contribution | Conceptual developments of new experiments, theoretical simulations of proposed experiments. |
| Collaborator Contribution | The experimental developments necessary in terms of e.g. energy-resolved detection, sample delivery, x-ray pulse characterisation, and optical laser systems is actively supported by SLAC, with their contribution to instrument design and experimental setup for the experiments estimated at 12 months of staff time at a nominal value of $300k over the entire duration of the project. Furthermore note that a single beam time at LCLS-II carries a value of $2M. |
| Impact | All outputs of the project. |
| Start Year | 2022 |