Collaborative Computational Project in NMR Crystallography
Lead Research Organisation:
University of Oxford
Department Name: Materials
Abstract
Solid-state nuclear magnetic resonance (NMR) is capable of providing extremely detailed insights into the structure and dynamics of a wide range of materials - from organic systems such as pharmaceutical compounds and supramolecular arrays to inorganic materials for next-generation batteries and safe storage of nuclear waste. Such information is crucial for harnessing the properties of increasingly complex new materials, needed to address major challenges across the physical sciences. However, the true potential of this experimental technique is only realized through combination with advanced computational methods. These range from first-principles electronic structure predictions of the key NMR interaction tensors through to the simulation of nuclear spin interactions for direct comparison with experimental spectra. In tackling challenging problems, the emerging field of NMR Crystallography also benefits from close interaction with the related methods of powder X-ray diffraction and crystal structure prediction.
The Collaborative Computational Project for NMR Crystallography supports a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientists, both within academia and industry. We develop overarching software tools enabling a largely experimentally focused community to deploy advanced computational techniques.
The Collaborative Computational Project for NMR Crystallography supports a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientists, both within academia and industry. We develop overarching software tools enabling a largely experimentally focused community to deploy advanced computational techniques.
Planned Impact
We have identified a number of pathways by which the outputs of the proposed research will impact more widely than the more obvious academic research implications (which is detailed in the "Academic Beneficiaries" section). These additional routes include both economic and educational impact.
A direct impact is to companies who use solid-state NMR in-house for characterisation of solid forms. For example, the pharmaceutical companies such as GSK, AZ, Sanofi-Avensis all have in-house solid-state NMR spectrometers with experienced personnel as does Johnson Matthey in the field of catalysis.
A direct economic impact of this research is the potential for commercialisation of the outputs, particularly related to the developments in the CASTEP software. Accelrys Inc. (see www.accelrys.com) provide a commercially supported version of the CASTEP software to Industrial users which is licensed from the CASTEP Developers Group. Sales of the NMR-CASTEP program have now exceeded $1.8M including many international companies in the pharmaceutical and catalysis sectors.
In the longer term outputs of the project will also have indirect impact on researchers in Materials, Chemical and Life Sciences who use information derived from NMR. These consist of both academics and industrial companies interested in developing new or better materials for a wide range of applications, e.g. for energy storage, fuel cell and battery related materials, for nuclear waste disposal, as catalysts, new bioactive materials.
The integrated NMR Crystallography software can be used for educational purposes. Many universities include courses on molecule/materials modelling at the undergraduate level, and the CCP-NC software enables linking to spectroscopy topics. The project will involve the training of post-graduate students and PDRA some of whom will go on to use these skills in industry (previous students and PDRA with the Investigators are carrying out NMR work at companies such as GSK, Johnson Matthey, and Agilent Technologies)
All of the investigators' institutions already have well established outreach programmes; for example, summer schools for high-school students. The wide areas of application touched by this proposal will feedback into these presentations, and we can use our expertise to further inform and inspire young people in science.
A direct impact is to companies who use solid-state NMR in-house for characterisation of solid forms. For example, the pharmaceutical companies such as GSK, AZ, Sanofi-Avensis all have in-house solid-state NMR spectrometers with experienced personnel as does Johnson Matthey in the field of catalysis.
A direct economic impact of this research is the potential for commercialisation of the outputs, particularly related to the developments in the CASTEP software. Accelrys Inc. (see www.accelrys.com) provide a commercially supported version of the CASTEP software to Industrial users which is licensed from the CASTEP Developers Group. Sales of the NMR-CASTEP program have now exceeded $1.8M including many international companies in the pharmaceutical and catalysis sectors.
In the longer term outputs of the project will also have indirect impact on researchers in Materials, Chemical and Life Sciences who use information derived from NMR. These consist of both academics and industrial companies interested in developing new or better materials for a wide range of applications, e.g. for energy storage, fuel cell and battery related materials, for nuclear waste disposal, as catalysts, new bioactive materials.
The integrated NMR Crystallography software can be used for educational purposes. Many universities include courses on molecule/materials modelling at the undergraduate level, and the CCP-NC software enables linking to spectroscopy topics. The project will involve the training of post-graduate students and PDRA some of whom will go on to use these skills in industry (previous students and PDRA with the Investigators are carrying out NMR work at companies such as GSK, Johnson Matthey, and Agilent Technologies)
All of the investigators' institutions already have well established outreach programmes; for example, summer schools for high-school students. The wide areas of application touched by this proposal will feedback into these presentations, and we can use our expertise to further inform and inspire young people in science.
Organisations
Publications
Abraham A
(2016)
Characterising the role of water in sildenafil citrate by NMR crystallography
in CrystEngComm
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
Bao X
(2022)
Design and Kinematic Analysis of Cable-Driven Target Spray Robot for Citrus Orchards
in Applied Sciences
Bartók A
(2018)
Machine Learning a General-Purpose Interatomic Potential for Silicon
in Physical Review X
Bartók A
(2019)
Regularized SCAN functional
Bartók A
(2019)
Ultrasoft pseudopotentials with kinetic energy density support: Implementing the Tran-Blaha potential
in Physical Review B
Bartók AP
(2017)
Machine learning unifies the modeling of materials and molecules.
in Science advances
Bartók AP
(2019)
Response to "Comment on 'Regularized SCAN functional'" [J. Chem. Phys. 151, 207101 (2019)].
in The Journal of chemical physics
Description | In its second funded period, CCP-NC has established itself, both within the UK and on the wider international stage, as the recognised body providing leadership and direction for computation in NMR crystallography: (a) developed and release new tools for visualisation and processing of NMR parameters - linking together ab-initio calculations of NMR parameters with density matrix simulations of experimental spectra (MagresView, MagresPython); (b) provide well attended workshops for the training of graduate students and postdoctoral researchers (in the past 3 years, 210 participants from 30 countries); (c) We strengthened the use of NMR Crystallography in industry through secondments which produced extensive guidance on best practice. |
Exploitation Route | Through the guidance we have published, industries can apply NMR Crystallography techniques 'in-house' to address materials characterisation challenges. |
Sectors | Chemicals Energy Pharmaceuticals and Medical Biotechnology |
URL | http://www.ccpnc.ac.uk |
Description | The work in this grant has supported the adoption of NMR Crystallography techniques within the Pharmaceutical Sector. In collaboration with industrial partners we have developed public protocols for running NMR Crystallography calculations - providing the confidence for the adoption of these techniques within drug discovery pipelines. 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 | 2017 |
Sector | Chemicals,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
Impact Types | Societal Economic |
Description | Collaborative Computational Project in NMR Crystallography |
Amount | £273,143 (GBP) |
Funding ID | EP/T026642/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 04/2020 |
End | 05/2025 |
Description | eCSE |
Amount | £80,000 (GBP) |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Department | ARCHER Service |
Sector | Academic/University |
Country | United Kingdom |
Start | 01/2016 |
End | 12/2016 |
Title | A Picture of Disorder in Hydrous Wadsleyite - Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
Title | An NMR Crystallographic Investigation of the Relationships Between the Crystal Structure and 29Si Isotropic Chemical Shift in Silica Zeolites (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Title | CCDC 1057057: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho , Kasun S. Athukorala Arachchige , Alexandra M. Z. Slawin , Timothy F. G. Green , Jonathan R. Yates , Daniel M. Dawson , J. Derek Woollins and Sharon E. Ashbrook|2015|J.Am.Chem.Soc.|137|6172|doi:10.1021/jacs.5b03353 |
Type Of Material | Database/Collection of data |
Year Produced | 2015 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc14gym5&sid=DataCite |
Title | CCDC 1057058: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho , Kasun S. Athukorala Arachchige , Alexandra M. Z. Slawin , Timothy F. G. Green , Jonathan R. Yates , Daniel M. Dawson , J. Derek Woollins and Sharon E. Ashbrook|2015|J.Am.Chem.Soc.|137|6172|doi:10.1021/jacs.5b03353 |
Type Of Material | Database/Collection of data |
Year Produced | 2015 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc14gyn6&sid=DataCite |
Title | CCDC 1535685: Experimental Crystal Structure Determination |
Description | Related Article: Colan E. Hughes, G. N. Manjunatha Reddy, Stefano Masiero, Steven P. Brown, P. Andrew Williams, Kenneth D. M. Harris|2017|Chemical Science|8|3971|doi:10.1039/C7SC00587C |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1nk07g&sid=DataCite |
Title | CCDC 1816235: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyy72&sid=DataCite |
Title | CCDC 1816236: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyy83&sid=DataCite |
Title | CCDC 1816237: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyy94&sid=DataCite |
Title | CCDC 1816238: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyyb5&sid=DataCite |
Title | CCDC 1816239: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyyc6&sid=DataCite |
Title | CCDC 1816241: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyyf8&sid=DataCite |
Title | CCDC 1816242: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyyg9&sid=DataCite |
Title | CCDC 1816243: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyyhb&sid=DataCite |
Title | CCDC 1816244: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyyjc&sid=DataCite |
Title | CCDC 1816245: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyykd&sid=DataCite |
Title | CCDC 1816246: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyylf&sid=DataCite |
Title | CCDC 1816247: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyymg&sid=DataCite |
Title | CCDC 1816248: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyynh&sid=DataCite |
Title | CCDC 1816249: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyypj&sid=DataCite |
Title | CCDC 1816251: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyyrl&sid=DataCite |
Title | CCDC 1816252: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyysm&sid=DataCite |
Title | CCDC 1816253: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyytn&sid=DataCite |
Title | CCDC 1816254: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyyvp&sid=DataCite |
Title | CCDC 1816255: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyywq&sid=DataCite |
Title | CCDC 1816256: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyyxr&sid=DataCite |
Title | CCDC 1816257: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyyys&sid=DataCite |
Title | CCDC 1816258: Experimental Crystal Structure Determination |
Description | Related Article: Paula Sanz Camacho, Martin W. Stanford, David McKay, Daniel M. Dawson, Kasun S. Athukorala Arachchige, David B. Cordes, Alexandra M. Z. Slawin, J. Derek Woollins, Sharon E. Ashbrook|2018|Chem.-Eur.J.|24|11067|doi:10.1002/chem.201800978 |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc1yyyzt&sid=DataCite |
Title | CCDC 1865068: Experimental Crystal Structure Determination |
Description | Related Article: Benjamin L. Dale, Nathan R. Halcovitch, Michael Peach, John M. Griffin|2019|Magn.Reson.Chem.|57|230|doi:10.1002/mrc.4805 |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc20lrhw&sid=DataCite |
Title | CCDC 1865069: Experimental Crystal Structure Determination |
Description | Related Article: Benjamin L. Dale, Nathan R. Halcovitch, Michael Peach, John M. Griffin|2019|Magn.Reson.Chem.|57|230|doi:10.1002/mrc.4805 |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc20lrjx&sid=DataCite |
Title | CCDC 1865070: Experimental Crystal Structure Determination |
Description | Related Article: Benjamin L. Dale, Nathan R. Halcovitch, Michael Peach, John M. Griffin|2019|Magn.Reson.Chem.|57|230|doi:10.1002/mrc.4805 |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc20lrky&sid=DataCite |
Title | CCDC 1908297: Experimental Crystal Structure Determination |
Description | Related Article: Thomas N. Hooper, Samantha Lau, Wenyi Chen, Ryan K. Brown, Martí Garçon, Karen Luong, Nathan S. Barrow, Andrew S. Tatton, George A. Sackman, Christopher Richardson, Andrew J. P. White, Richard I. Cooper, Alison J. Edwards, Ian J. Casely, Mark R. Crimmin|2019|Chemical Science|10|8083|doi:10.1039/C9SC02750E |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc221qzv&sid=DataCite |
Title | CCDC 1908298: Experimental Crystal Structure Determination |
Description | Related Article: Thomas N. Hooper, Samantha Lau, Wenyi Chen, Ryan K. Brown, Martí Garçon, Karen Luong, Nathan S. Barrow, Andrew S. Tatton, George A. Sackman, Christopher Richardson, Andrew J. P. White, Richard I. Cooper, Alison J. Edwards, Ian J. Casely, Mark R. Crimmin|2019|Chemical Science|10|8083|doi:10.1039/C9SC02750E |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc221r0x&sid=DataCite |
Title | CCDC 1916497: Experimental Crystal Structure Determination |
Description | Related Article: Thomas N. Hooper, Samantha Lau, Wenyi Chen, Ryan K. Brown, Martí Garçon, Karen Luong, Nathan S. Barrow, Andrew S. Tatton, George A. Sackman, Christopher Richardson, Andrew J. P. White, Richard I. Cooper, Alison J. Edwards, Ian J. Casely, Mark R. Crimmin|2019|Chemical Science|10|8083|doi:10.1039/C9SC02750E |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc22b8h6&sid=DataCite |
Title | CCDC 1916498: Experimental Crystal Structure Determination |
Description | Related Article: Thomas N. Hooper, Samantha Lau, Wenyi Chen, Ryan K. Brown, Martí Garçon, Karen Luong, Nathan S. Barrow, Andrew S. Tatton, George A. Sackman, Christopher Richardson, Andrew J. P. White, Richard I. Cooper, Alison J. Edwards, Ian J. Casely, Mark R. Crimmin|2019|Chemical Science|10|8083|doi:10.1039/C9SC02750E |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc22b8j7&sid=DataCite |
Title | CCDC 1919750: Experimental Crystal Structure Determination |
Description | Related Article: Thomas N. Hooper, Samantha Lau, Wenyi Chen, Ryan K. Brown, Martí Garçon, Karen Luong, Nathan S. Barrow, Andrew S. Tatton, George A. Sackman, Christopher Richardson, Andrew J. P. White, Richard I. Cooper, Alison J. Edwards, Ian J. Casely, Mark R. Crimmin|2019|Chemical Science|10|8083|doi:10.1039/C9SC02750E |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc22fnfm&sid=DataCite |
Title | CCDC 2115849: Experimental Crystal Structure Determination |
Description | Related Article: Caitlin L. Evans, Ivana Radosavlijevic Evans, Paul Hodgkinson|2022|Chem.Commun.|58|4767|doi:10.1039/D1CC06256E |
Type Of Material | Database/Collection of data |
Year Produced | 2022 |
Provided To Others? | Yes |
URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc290q68&sid=DataCite |
Title | Calculation and Experimental Measurement of Paramagnetic NMR Parameters of Phenolic Oximate Cu(II) Complexes (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Title | Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons" |
Description | Input/output files for Gaussian calculations, data sets for all plots shown in the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons", C code for the NICS calculations through the dipolar model and python code for the NICS calculations through the tight-binding model described in the manuscript. |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | https://zenodo.org/record/3676905 |
Title | Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons" |
Description | Input/output files for Gaussian calculations, data sets for all plots shown in the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons", C code for the NICS calculations through the dipolar model and python code for the NICS calculations through the tight-binding model described in the manuscript. |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | https://zenodo.org/record/3676904 |
Title | Data underpinning - A Multinuclear NMR Study of Six Forms of AlPO-34: Structure and Motional Broadening |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Title | Data underpinning - Hunting for Hydrogen: Random Structure Searching and Prediction of NMR Parameters of Hydrous Wadsleyite |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Title | Data underpinning - Investigating unusual homonuclear intermolecular "Through-Space" J couplings in organochalcogen systems |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Title | Data underpinning - Phase Composition and Disorder in La2(Sn,Ti)2O7 Ceramics: New Insights from NMR Crystallography |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Title | Data underpinning Unusual Intermolecular "Through-Space" J Couplings in P-Se Heterocycles |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2015 |
Provided To Others? | Yes |
URL | https://risweb.st-andrews.ac.uk/portal/en/datasets/data-underpinning-unusual-intermolecular-throughs... |
Title | Data underpinning research article: Paramagnetic NMR of phenolic oxime copper complexes - a joint experimental and density functional study |
Description | Data and metadata for the experimental and NMR part, as well as all inputs and outputs for the computational part. |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Title | Determination of a Complex Crystal Structure in the Absence of Single Crystals: Analysis of Powder X-ray Diffraction Data, Guided by Solid-State NMR and Periodic DFT Calculations, Reveals A New 2'-Deoxyguanosine Structural Motif |
Description | Derivatives of guanine exhibit diverse supramolecular chemistry, with a variety of distinct hydrogen-bonding motifs reported in the solid state, including ribbons and quartets, which resemble the G-quadruplex found in nucleic acids with sequences rich in guanine. Reflecting this diversity, the solid-state structural properties of 3',5'-bis-O-decanoyl-2'-deoxyguanosine, reported in this paper, reveal a hydrogen-bonded guanine ribbon motif that has not been observed previously for 2'-deoxyguanosine derivatives. In this case, structure determination was carried out directly from powder X-ray diffraction (XRD) data, representing one of the most challenging organic molecular structures (a 90-atom molecule) that has been solved to date by this technique. While specific challenges were encountered in the structure determination process, a successful outcome was achieved by augmenting the powder XRD analysis with information derived from solid-state NMR data and with dispersion-corrected periodic density functional theory (DFT) calculations for structure optimization. The synergy of experimental and computational methodologies demonstrated in the present work is likely to be an essential feature of strategies to further expand the application of powder XRD as a technique for structure determination of organic molecular materials of even greater complexity in the future. The dataset consists of the powder XRD data, with data provided in both the raw format, as generated by the Bruker D8 Diffractometer, and in the cpi format, together with three magres files generated by the program CASTEP when calculating NMR parameters from our crystal structure. |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Title | Ensemble-Based Modelling of the NMR Spectra of Solid Solutions: Cation Disorder in Y2(Sn,Ti)2O7 (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
Title | Exploring Cation Disorder in Mixed-Metal Pyrochlore Ceramics using 17O NMR Spectroscopy and First-Principles Calculations (Dataset) |
Description | Raw experimental data underpinning the publication Exploring Cation Disorder in Mixed-Metal Pyrochlore Ceramics using 17O NMR Spectroscopy and First-Principles Calculations |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | https://risweb.st-andrews.ac.uk/portal/en/datasets/exploring-cation-disorder-in-mixedmetal-pyrochlor... |
Title | Following the Unusual Breathing Behaviour of 17O-enriched Mixed-Metal (Al,Ga)-MIL-53 using NMR Crystallography (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | https://risweb.st-andrews.ac.uk:443/portal/en/datasets/following-the-unusual-breathing-behaviour-of-... |
Title | Investigation of Zeolitic Imidazolate Frameworks using 13C and 15N Solid-State NMR Spectroscopy (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
URL | https://risweb.st-andrews.ac.uk:443/portal/en/datasets/investigation-of-zeolitic-imidazolate-framewo... |
Title | Is the 31P Chemical Shift Anisotropy of Aluminophosphates a Useful Parameter for NMR Crystallography? (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | https://risweb.st-andrews.ac.uk:443/portal/en/datasets/is-the-31p-chemical-shift-anisotropy-of-alumi... |
Title | NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
Title | Origin of the Temperature Dependence of 13C pNMR Shifts for Copper Paddlewheel MOFs (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2022 |
Provided To Others? | Yes |
URL | https://risweb.st-andrews.ac.uk/portal/en/datasets/origin-of-the-temperature-dependence-of-13c-pnmr-... |
Title | Phase Distribution, Composition and Disorder in Y2(Hf,Sn)2O7 Ceramics: Insights from Solid-State NMR Spectroscopy and First- Principles Calculations (dataset) |
Description | Underlying data for "Phase Distribution, Composition and Disorder in Y2(Hf,Sn)2O7 Ceramics: Insights from Solid-State NMR Spectroscopy and First- Principles Calculations" |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | https://risweb.st-andrews.ac.uk:443/portal/en/datasets/phase-distribution-composition-and-disorder-i... |
Title | Polymorphism, Weak Interactions and Phase Transitions in Chalcogen-Phosphorus Heterocycles (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
Title | Research data: Machine learning a general-purpose interatomic potential for silicon |
Description | This data set contains the GAP model file and the original DFT training data for the general-purpose silicon interatomic potential described in the associated publication |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | https://www.repository.cam.ac.uk/handle/1810/317974 |
Title | Synthesis and Polymorphism of Mixed Aluminium-Gallium Oxides (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | https://risweb.st-andrews.ac.uk:443/portal/en/datasets/synthesis-and-polymorphism-of-mixed-aluminium... |
Title | The Ambient Hydration of the Aluminophosphate JDF-2 to AlPO-53(A): Insights from NMR Crystallography (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Title | The Thermal Dehydrofluorination of GaPO-34 Revealed by NMR Crystallography (dataset) |
Description | Raw experimental and computational data underpinning The Thermal Dehydrofluorination of GaPO-34 Revealed by NMR Crystallography |
Type Of Material | Database/Collection of data |
Year Produced | 2021 |
Provided To Others? | Yes |
URL | https://risweb.st-andrews.ac.uk/portal/en/datasets/the-thermal-dehydrofluorination-of-gapo34-reveale... |
Title | The effects of extraframework species on the structure-based prediction of 31P isotropic chemical shifts of aluminophosphates (dataset) |
Description | |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
URL | https://risweb.st-andrews.ac.uk:443/portal/en/datasets/the-effects-of-extraframework-species-on-the-... |
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 | MagresView |
Description | MagresView enables the visualisation of the output of the first principles calculation of NMR parameters. It also enables a user to compute euler angles, dipoler couplings. It provides 1-D and 2-D spectral simulations and provides an easy link to spin simulations for more sophisticated experiments. |
Type Of Technology | Software |
Year Produced | 2018 |
Open Source License? | Yes |
Impact | Used in 20 publications to date. Paper describing software available at https://doi.org/10.1016/j.ssnmr.2016.05.004 |
URL | https://doi.org/10.1016/j.ssnmr.2016.05.004 |
Title | Soprano |
Description | Soprano is a Python library to aid in general crystallography tasks, including NMR parameter manipulation, using among other things simple machine learning algorithms |
Type Of Technology | Software |
Year Produced | 2017 |
Open Source License? | Yes |
Impact | Used in high throughput studies of NMR parameters. |
URL | https://ccp-nc.github.io/soprano/ |