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
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
Makhov D
(2024)
Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
in The Journal of Chemical Physics
Moreno Carrascosa A
(2022)
Towards high-resolution X-ray scattering as a probe of electron correlation
in Physical Chemistry Chemical Physics
Northey T
(2024)
Extracting the electronic structure signal from X-ray and electron scattering in the gas phase.
in Journal of synchrotron radiation
| 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 |