Support for the UKCP consortium
Lead Research Organisation:
University of Oxford
Department Name: Materials
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.
Organisations
People |
ORCID iD |
| Jonathan Yates (Principal Investigator) |
Publications
Zilka M
(2017)
Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data.
in Physical chemistry chemical physics : PCCP
Shih B
(2017)
Gauge-including projector augmented-wave NMR chemical shift calculations with DFT+ U
in Physical Review B
Zilka M
(2017)
Visualising crystal packing interactions in solid-state NMR: Concepts and applications.
in The Journal of chemical physics
Hage FS
(2018)
Nanoscale momentum-resolved vibrational spectroscopy.
in Science advances
Aliev AE
(2018)
Tin chemical shift anisotropy in tin dioxide: On ambiguity of CSA asymmetry derived from MAS spectra.
in Solid state nuclear magnetic resonance
Zilka M
(2019)
An NMR crystallography investigation of furosemide.
in Magnetic resonance in chemistry : MRC
Bartók A
(2019)
Ultrasoft pseudopotentials with kinetic energy density support: Implementing the Tran-Blaha potential
in Physical Review B
Thureau P
(2019)
Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13 C-13 C dipolar couplings.
in Magnetic resonance in chemistry : MRC
Bartók A
(2019)
Regularized SCAN functional
in The Journal of Chemical Physics
Dale BL
(2019)
Investigation of structure and dynamics in a photochromic molecular crystal by NMR crystallography.
in Magnetic resonance in chemistry : MRC
| Description | The work in this grant directly supported the development of the stable meta-GGA density functional (rSCAN). This increases the accuracy of the predictions made by first principles calculations. The computational resources provided by the award contributed towards a computational method to interpret ultra-low-loss Electronic Energy Loss spectroscopy. This technique enabled the characterisation of lattice vibrations at nanoscale resolution as observed in the Electron Microscopy. This provides a new tool for materials characterisation |
| Exploitation Route | The rSCAN functional is available to academic users under the free CASTEP licence, it is also available to Industrial users via Biovia's Materials Studio package. This has improved the underlying accuracy of materials modelling techniques available to industrial users across a wider range of sectors. |
| Sectors | Chemicals,Energy,Pharmaceuticals and Medical Biotechnology |
| URL | http://www.ukcp.ac.uk |
| Description | The work in this grant directly supported the development of the stable meta-GGA density functional (rSCAN). Whilst being available to academic users under the free CASTEP licence, it is also available to Industrial users via Biovia's Materials Studio package. This has improved the underlying accuracy of materials modelling techniques available to industrial users across a wider range of sectors. |
| First Year Of Impact | 2020 |
| Sector | Chemicals,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| Impact Types | Economic |
| Description | The UK Car-Parrinello HEC Consortium |
| Amount | £563,229 (GBP) |
| Funding ID | EP/X035891/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 01/2023 |
| End | 12/2026 |
| Title | CASTEP |
| Description | CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra |
| Type Of Technology | Software |
| Year Produced | 2018 |
| Impact | NMR functionality widely used in pharmaceutical and catalysis industries. |
| URL | http://www.castep.org |
| Title | CASTEP |
| Description | Version 21 of the CASTEP Materials Modelling Code |
| Type Of Technology | Software |
| Year Produced | 2021 |
| Impact | Freely available to academic. Commercial licence available to Industry - widely used in pharmaceutical, catalysis, sectors. |
| URL | http://www.castep.org |
| Title | CASTEP v20 |
| Description | CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra. |
| Type Of Technology | Software |
| Year Produced | 2019 |
| Impact | The 2020 release of CASTEP included support for meta-GGA functionals - specifically rSCAN developed in Oxford during this award. The represents a step change in the accuracy of the simulations. CASTEP / NMR-CASTEP are widely used in the pharmaceutical, catalysis and petrochemical industries. |
| URL | http://www.castep.org |