UK R-matrix Atomic and Molecular Physics HPC Code Development Project (UK-RAMP)
Lead Research Organisation:
The Open University
Department Name: Physical Sciences
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.
People |
ORCID iD |
| Jimena Gorfinkiel (Principal Investigator) |
Publications
Allan M
(2016)
Recent research directions in Fribourg: nuclear dynamics in resonances revealed by 2-dimensional EEL spectra, electron collisions with ionic liquids and electronic excitation of pyrimidine
in The European Physical Journal D
Bingham P
(2019)
reskit: A toolkit to determine the poles of an S-matrix
in Computer Physics Communications
Brambila D
(2015)
The role of multichannel effects in the photoionization of the NO 2 molecule: an ab initio R -matrix study
in Journal of Physics B: Atomic, Molecular and Optical Physics
Brunger M
(2014)
Recent progress in electron scattering from atoms and molecules
Carr J
(2012)
UKRmol: a low-energy electron- and positron-molecule scattering suite
in The European Physical Journal D
Costa F
(2020)
A Complete Cross Section Data Set for Electron Scattering by Pyridine: Modelling Electron Transport in the Energy Range 0-100 eV.
in International journal of molecular sciences
Fabrikant II
(2012)
Electron attachment to molecules in a cluster environment.
in The Journal of chemical physics
Gorfinkiel J
(2017)
Electron scattering from molecules and molecular aggregates of biological relevance
in Journal of Physics B: Atomic, Molecular and Optical Physics
Loupas A
(2018)
Cross sections for electron scattering from thiophene for a broad energy range.
in The Journal of chemical physics
Loupas A
(2018)
Shape and Core-Excited Resonances in Thiophene.
in The journal of physical chemistry. A
| Description | We have discovered that substituted benzene molecules have a complex resonance spectrum. Comparison of our calculations with electron energy loss spectra have confirmed that these resonances have an effect on the physics of these systems. We have also discovered that microhydration has a specific effect on the resonances of nucleobases. |
| Exploitation Route | The findings can be used to understand how low energy electrons interact with cell constituents and break DNA. This has applications in the modeling of biological radiation damage and the use of radiation both for imaging and treatment. |
| Sectors | Pharmaceuticals and Medical Biotechnology |
| Description | Some of the software we develop is being commercialized by Quantemol Ltd. |
| Sector | Digital/Communication/Information Technologies (including Software) |
| Impact Types | Economic |
| Description | Embedded CSE (eCSE) support (ARCHER) |
| Amount | £73,000 (GBP) |
| Organisation | University of Edinburgh |
| Department | Edinburgh Parallel Computing Centre (EPCC) |
| Sector | Academic/University |
| Country | United Kingdom |
| Start | 06/2014 |
| End | 06/2015 |
| Description | Embedded CSE (eCSE) support (ARCHER) |
| Amount | £95,000 (GBP) |
| Organisation | University of Edinburgh |
| Department | Edinburgh Parallel Computing Centre (EPCC) |
| Sector | Academic/University |
| Country | United Kingdom |
| Start | 03/2019 |
| End | 09/2019 |
| Description | H2020-TWINN-2015 |
| Amount | € 250,000 (EUR) |
| Organisation | European Commission |
| Sector | Public |
| Country | European Union (EU) |
| Start | 01/2016 |
| End | 12/2018 |
| Description | HECToR Distributed CSE Support |
| Amount | £44,000 (GBP) |
| Organisation | Numerical Algorithms Group Ltd |
| Sector | Private |
| Country | United Kingdom |
| Start | 03/2011 |
| End | 09/2012 |
| Description | High End Computing Consortia Call 2017 |
| Amount | £368,071 (GBP) |
| Funding ID | EP/R029342/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 07/2018 |
| End | 09/2022 |
| Description | Software Infrastructure |
| Amount | £433,575 (GBP) |
| Funding ID | EP/P022146/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2017 |
| End | 08/2019 |
| Description | Accurate cross sections for electron-molecule scattering |
| Organisation | Flinders University |
| Country | Australia |
| Sector | Academic/University |
| PI Contribution | Provision of accurate calculated inelastic cross sections |
| Collaborator Contribution | Determination of experimental inelastic cross sections |
| Impact | Four papers |
| Start Year | 2012 |
| Description | Accurate determination of core-excited resonances for biologically relevant molecules |
| Organisation | University of Fribourg |
| Country | Switzerland |
| Sector | Academic/University |
| PI Contribution | We provided theoretical confirmation of the presence and characteristics of core-excited resonances in biological molecules (pyrimidin, thiophene) observed using electron energy loss spectroscopy. |
| Collaborator Contribution | They performed the experiments. |
| Impact | Four papers: Shape and core-excited resonances in thiophene A. Loupas, K. Regeta, M. Allan and J. D. Gorfinkiel, J. Phys. Chem. A, 122, 1146 (2018) Absolute cross sections for electronic excitation of pyrimidine by electron impact K. Regeta, M. Allan, Z. Masin and J. D. Gorfinkiel, J. Chem. Phys., 144, 024302 (2016) Resonance effects in elastic cross sections for electron scattering from pyrimidine: experiment and theory K. Regeta, M. Allan, C. Winstead, V.McKoy, Z. Masin and J. D. Gorfinkiel, J. Chem. Phys., 144, 024301 (2016)Recent research directions in Fribourg: nuclear dynamics in resonances revealed by 2-dimensional EEL spectra, electron collisions with ionic liquids and electronic excitation of pyrimidine M. Allan, K. Regeta, J. D. Gorfinkiel, Z. Masin, Stefan Grimme and Christoph Bannwarth, EPJD, 70, 123 (2016) |
| Start Year | 2015 |
| Description | Positrons in biosystems |
| Organisation | Australian National University (ANU) |
| Department | College of Medicine, Biology & Environment (CMBE) |
| Country | Australia |
| Sector | Academic/University |
| PI Contribution | Provide theoretical back-up for experiments and modelling |
| Collaborator Contribution | Perform a variety of experiments and develop modeling methodology |
| Impact | None yet |
| Start Year | 2019 |
| Title | ukrmol-in suite |
| Description | Release of the inner region UKRmol suite of codes |
| Type Of Technology | Software |
| Year Produced | 2010 |
| Open Source License? | Yes |
| Impact | So0me of the sogftware is used bu Quantemol LTD., who sell it commercially |
| URL | http://ccpforge.cse.rl.ac.uk/gf/project/ukrmol-in/ |
| Title | ukrmol-in suite, release 1.0 |
| Description | Software to describe the discretized continuum of a molecule, particularly designed for applications using the R-matrix method |
| Type Of Technology | Software |
| Year Produced | 2015 |
| Impact | More groups worldwide using the software |
| URL | http://ccpforge.cse.rl.ac.uk/gf/project/ukrmol-in |
| Description | Core-excited resonances in biological molecules |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Other audiences |
| Results and Impact | Disemination of current research to an international audience |
| Year(s) Of Engagement Activity | 2017 |
| Description | International Meeting on Atomic and Molecular Physics and Chemistry |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Other audiences |
| Results and Impact | Increased interest by experimental groups in Europe in my research |
| Year(s) Of Engagement Activity | 2016 |
| Description | Joint IAEA-ITAMP Technical Meeting on Uncertainty Assessment for Theoretical Atomic and Molecular Scattering Data |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Other academic audiences (collaborators, peers etc.) |
| Results and Impact | The primary goal was to come up with reasonable uncertainty estimates for calculations using the various methods of collision physics. A report was produced by the IAEA A sumary report was produced by the INDC International Nuclear Data Committee |
| Year(s) Of Engagement Activity | 2014 |
| URL | https://www-amdis.iaea.org/meetings/ITAMP/ |
| Description | Symposium on Applications of Plasma Processes |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Other audiences |
| Results and Impact | Dissemination of my work to researchers in the area of Plasma applications |
| Year(s) Of Engagement Activity | 2017 |
| Description | Temporary Anion States of Biologically Relevant Molecules |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Other audiences |
| Results and Impact | Presentation and discussion with colleagues mainly from Chemistry about the applicability of the software I develop for the study of photon induced molecular processes. |
| Year(s) Of Engagement Activity | 2017 |
| Description | Towards an R-matrix suite for attosecond multielectron dynamics in molecules |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Other audiences |
| Results and Impact | Exchange of know-how and expertise in the development of high-performance software for the study of multielectron dynamics of molecules |
| Year(s) Of Engagement Activity | 2017 |
| Description | UKRmol-in |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Other academic audiences (collaborators, peers etc.) |
| Results and Impact | Website for the re-engineering of the inner region programs in the UK molecular R-matrix suites in order to improve efficiency and increase the variety of targets and processes that can be studied. Website allows researchers world-wide to access and download software, report bugs and feature request and keep up to date with improvements to the software |
| Year(s) Of Engagement Activity | 2009 |
| Description | UKRmol-out |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Other academic audiences (collaborators, peers etc.) |
| Results and Impact | Website for the re-engineering of the outer region programs in the UK molecular R-matrix suites in order to improve efficiency and increase the variety of targets and processes that can be studied. Website allows researchers world-wide to access and download software, report bugs and feature request and keep up to date with improvements to the software |
| Year(s) Of Engagement Activity | 2009 |