Support for the UKCP consortium
Lead Research Organisation:
Science and Technology Facilities Council
Department Name: Scientific Computing Department
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
Alotibi S
(2021)
Enhanced Spin-Orbit Coupling in Heavy Metals via Molecular Coupling.
in ACS applied materials & interfaces
Bandaru S
(2019)
The role of isotropic and anisotropic Hubbard corrections for the magnetic ordering and absolute band alignment of hematite a-Fe2O3(0001) surfaces
in Progress in Natural Science: Materials International
Bhandary S
(2023)
Dynamical Screening of Local Spin Moments at Metal-Molecule Interfaces
in ACS Nano
Etxebarria A
(2020)
Work Function Evolution in Li Anode Processing
in Advanced Energy Materials
Monet G
(2018)
Structural resolution of inorganic nanotubes with complex stoichiometry.
in Nature communications
Monet G
(2020)
Solid wetting-layers in inorganic nano-reactors: the water in imogolite nanotube case.
in Nanoscale advances
Moorsom T
(2020)
p -anisotropy: A nanocarbon route to hard magnetism
in Physical Review B
Neri G
(2018)
Detection of catalytic intermediates at an electrode surface during carbon dioxide reduction by an earth-abundant catalyst
in Nature Catalysis
Poli E
(2019)
The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study.
in Frontiers in chemistry
Prentice J
(2020)
The ONETEP linear-scaling density functional theory program
in The Journal of Chemical Physics
| Description | Theoretical and simulation support towards extended understanding of the following key-findings: 1.- Use of carbon-based molecules as a potential replacement for rare earths in permanent magnets -so far at low temperatures. 2.- Use of fullerenes to enhance the spin orbit coupling of heavy metals for spin-voltage conversion. 3.- (Predicted) emergence of non-stoichiometry resilient ferromagnetic half-metallicity in strained lithiated metal-oxide thin films 4.- Proof of concept and rationalization of a hybrid magneto-optic capacitive memory with picosecond writing time based on metal-molecular-oxide junctions 5.- First principle simulation based study of dynamical screening of local spin moments for phthalocyanine molecules hosting a series of transition-metal ions (Ti, V, Cr, Mn, Fe, Co, and Ni) in contact with the Cu(111) surface |
| Exploitation Route | Future strategies for rare-earth free permanent magnetism and spintronics devices (low-loss computing). Increased speed and reduced power required to switch the magnetisation in magnetic, spin-torque and heat-assisted memories using molecular interfaces. |
| Sectors | Digital/Communication/Information Technologies (including Software),Electronics,Energy |
| URL | https://magneticsmag.com/breakthrough-magnet-produced-from-thin-film-of-cobalt-and-carbon/ |
| Description | Report of results on Magnetics Magazine for their potential to change green energy generation (also reported in PhysOrg, EurekAlert! and Space Daily). |
| First Year Of Impact | 2020 |
| Sector | Electronics,Energy |
| Description | EPSRC-SFI: Emergent Magnetism and Spin Interactions in Metallo-Molecular Interfaces |
| Amount | £487,233 (GBP) |
| Funding ID | EP/S031081/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 10/2019 |
| End | 04/2024 |
| Description | Newton Advanced Fellowship |
| Amount | £104,550 (GBP) |
| Funding ID | NAF\R1\180242 |
| Organisation | The Royal Society |
| Sector | Charity/Non Profit |
| Country | United Kingdom |
| Start | 03/2018 |
| End | 02/2021 |
| Description | REDEEM-electrocat: Rethinking Electrode Design - Emergent Electronic and Magnetic effects in electrocatalysis |
| Amount | £8,352 (GBP) |
| Funding ID | EP/V048279/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 01/2021 |
| End | 01/2023 |
| Description | Scaling up and coupling adaptive kinetic Monte Carlo with large-scale DFT |
| Amount | £105,131 (GBP) |
| Funding ID | ARCHER2-eCSE05-4 |
| Organisation | ARCHER |
| Sector | Charity/Non Profit |
| Country | United Kingdom |
| Start | 04/2022 |
| End | 03/2023 |
| Title | ALC_EQCM software suite |
| Description | ALC_EQCM is a software for post-processing Electrochemical Quartz Crystal Microbalance (EQCM) data. The implemented functionalities allow qualitative and quantitative characterization of the EQCM response, which is used to derive information of stoichiometric changes during electrochemical reactions and automatically generate atomistic models compatible with EQCM data. Through extra user-defined directives, ALC_EQCM also provides input files to execute Density Functional Theory simulations of the generated models on high performance computing facilities. The possibility of linking EQCM data with simulation capabilities offers a novel strategy to explore configurations only compatible with experiments and support the research of complex reactions in electro-active materials. |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| Impact | Simulation (Density Functional Theory) assisted quantitative resolution of stoichiometric changes during electrochemical cycling by Electrochemical Quartz Crystal Microbalance (EQCM) for redox processes involving more than two active species. The latter case cases have hitherto been outside the reach of EQCM experiments in the absence of chemistry-educated guesses and approximations. The new approach has enabled new insights into on intercalation-driven phase transformations of nickel hydroxide Ni(OH)2 in the n the presence of different LiOH, NaOH, and KOH electrolytes https://doi.org/10.1021/acsaem.9b02386 |
| URL | https://github.com/stfc/alc_eqcm |
| Title | ALC_EQCM: Automated stoichiometric resolution in electrochemistry through Density Functional Theory aided, Electrochemical Quartz Crystal Microbalance |
| Description | ALC_EQCM is a software for post-processing Electrochemical Quartz Crystal Microbalance (EQCM) data. The implemented functionalities allow qualitative and quantitative characterization of the EQCM response, which is used to derive information of stoichiometric changes during electrochemical reactions and automatically generate atomistic models compatible with EQCM data. Through extra user-defined directives, ALC_EQCM also provides input files to execute Density Functional Theory simulations of the generated models on high performance computing facilities. The possibility of linking EQCM data with simulation capabilities offers a novel strategy to explore configurations only compatible with experiments and support the research of complex reactions in electro-active materials. |
| Type Of Technology | Software |
| Year Produced | 2023 |
| Open Source License? | Yes |
| Impact | Simulation (Density Functional Theory) assisted quantitative resolution of stoichiometric changes during electrochemical cycling by Electrochemical Quartz Crystal Microbalance (EQCM) for redox processes involving more than two active species. The latter case cases have hitherto been outside the reach of EQCM experiments in the absence of chemistry-educated guesses and approximations. The new approach has enabled new insights into on intercalation-driven phase transformations of nickel hydroxide Ni(OH)2 in the n the presence of different LiOH, NaOH, and KOH electrolytes https://doi.org/10.1021/acsaem.9b02386 |
| URL | https://www.sciencedirect.com/science/article/pii/S0927025622006796?via%3Dihub |
| Description | ALBA synchrotron newsletter |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | https://www.albasynchrotron.es/en/media/news/researchers-discover-a-new-mechanism-enabling-ultrafast-memory-architectures |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://www.albasynchrotron.es/en/media/news/researchers-discover-a-new-mechanism-enabling-ultrafast... |
| Description | Bioengineer.org |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://bioengineer.org/a-key-development-in-the-drive-for-energy-efficient-electronics/ |
| Description | Business Standard |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.business-standard.com/article/pti-stories/new-laser-technique-to-help-develop-efficient-... |
| Description | China Daily |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Undergraduate students |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://europe.chinadaily.com.cn/a/201811/01/WS5bd9eb1ea310eff303285c48.html |
| Description | ELETIMES |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.eletimes.com/new-progress-in-generation-of-electronics-with-less-power-requirement |
| Description | EurekAlert! |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.eurekalert.org/pub_releases/2020-03/uol-hfa030320.php |
| Description | EurekAlert! |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.eurekalert.org/pub_releases/2020-03/uol-akd032320.php |
| Description | EurekaAlert |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.eurekalert.org/pub_releases/2018-10/uol-ltm103018.php |
| Description | EurekaAlert |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.eurekalert.org/pub_releases/2020-03/uol-hfa030320.php |
| Description | Market Business News |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://marketbusinessnews.com/clean-fuels-laser-technique/189552/ |
| Description | NANOWERK |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.nanowerk.com/nanotechnology-news2/newsid=54821.php |
| Description | Nature-Chemistry |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://chemistrycommunity.nature.com/users/180065-gaia-neri/posts/40287-shining-a-light-on-electroc... |
| Description | New Electronics |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.newelectronics.co.uk/electronics-news/scientists-report-breakthrough-with-a-new-generati... |
| Description | PHYSORG |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://phys.org/news/2020-03-permanent-magnet-cheap-sustainable.html |
| Description | PHYSORG |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://phys.org/news/2018-10-laser-technique-door-efficient-fuels.html |
| Description | Phys.org |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://phys.org/news/2020-03-key-energy-efficient-electronics.html |
| Description | Phys.org |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://phys.org/news/2020-03-permanent-magnet-cheap-sustainable.html |
| Description | RD world |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.rdworldonline.com/laser-technique-may-open-door-to-more-efficient-clean-fuels-2/ |
| Description | SPACEDAILY |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.spacedaily.com/reports/Hope_for_a_new_permanent_magnet_thats_cheap_and_sustainable_999.h... |
| Description | SPACEDAILY |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.spacedaily.com/reports/Hope_for_a_new_permanent_magnet_thats_cheap_and_sustainable_999.h... |
| Description | Science Daily |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.sciencedaily.com/releases/2018/10/181030150711.htm |
| Description | TechTimes |
| Form Of Engagement Activity | A magazine, newsletter or online publication |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Public/other audiences |
| Results and Impact | General-audience outreach activity: lay terms description of part of the group research work and its importance for industry and society |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.techtimes.com/articles/235280/20181030/study-laser-technique-may-open-door-to-more-effic... |