| EPSRC Reference: |
EP/N002148/1 |
| Title: |
Computational X-ray Spectroscopy |
| Principal Investigator: |
Besley, Professor NA |
| Other Investigators: |
|
| Researcher Co-Investigators: |
|
| Project Partners: |
|
| Department: |
Sch of Chemistry |
| Organisation: |
University of Nottingham |
| Scheme: |
Standard Research |
| Starts: |
01 March 2016 |
Ends: |
28 February 2019 |
Value (£): |
311,285
|
| EPSRC Research Topic Classifications: |
|
| EPSRC Industrial Sector Classifications: |
| No relevance to Underpinning Sectors |
|
|
| Related Grants: |
|
| Panel History: |
| Panel Date | Panel Name | Outcome |
|
14 May 2015
|
EPSRC Physical Sciences Chemistry - May 2015
|
Announced
|
|
|
Summary on Grant Application Form |
In recent years, advances in X-ray light sources have led to resurgence in interest in spectroscopy in the X-ray region, and the development of X-ray free-electron lasers that can deliver short femtosecond pulses of hard X-rays has opened up a new vista in time-resolved X-ray absorption measurements that hold the promise of resolving ultrafast chemical processes at an atomic level. The chemical selectivity of these techniques make it ideal as a local probe, providing both the local geometric structure and the electronic environment around a given atom. A common aspect of many studies exploiting these techniques is the use of computational simulations to interpret and analyse the experimental data. This has led to a pressing need for quantitatively accurate calculations of X-ray spectroscopy that can be applied to a wide spectrum of problems. However, the development of methods to simulate spectroscopy in the X-ray region has lagged behind comparable methods able to treat spectroscopy in the UV region, and currently there is no software available that is able to provide quantitatively accurate X-ray absorption and emission spectra for a wide range of systems.
This proposal aims to re-address this balance through the development of specifically designed functionality for the computation of X-ray absorption and emission spectroscopies within the framework of time-dependent density functional theory. This will result in software capable of providing accurate simulations of X-ray absorption and emission spectra that can be applied to a diverse range of systems that can be used by a non-expert user and is capable of treating very large molecules and excitations from transition metal elements. A complementary strand of the work will be to exploit the techniques developed to address systems of key interest, including the interpretation of the X-ray spectroscopic measurements of liquid water, ionic liquids and picosecond X-ray absorption spectroscopy of photo-excited transition metal complexes. This aspect of the project will be enabled through the award of a PhD studentship funded by the School of Chemistry at Nottingham.
|
|
Key Findings |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Potential use in non-academic contexts |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Impacts |
|
| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
|
| Date Materialised |
|
|
|
|
Sectors submitted by the Researcher |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
| Project URL: |
|
| Further Information: |
|
| Organisation Website: |
http://www.nottingham.ac.uk |