HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM
Lead Research Organisation:
University College London
Department Name: Chemistry
Abstract
High End Computing (HEC), or supercomputers, provides exciting opportunities in understanding and increasingly predicting the properties of complex materials through atomistic and electronic structure modelling. The scope and power of our simulations rely on the software we create to match the expanding capabilities provided by the latest development in hardware. Our project will build on the expertise in the UK HEC Materials Chemistry Consortium, to exploit the UK's world-leading supercomputer in a wide-ranging programme of research in the chemistry and physics of functional materials that are used in applications and devices including solar cells, light powerful eco batteries, large flexible electronic displays, self-cleaning and smart windows, improved mobile phones, cheaper and more efficient production of bulk and fine chemicals from detergents to medicines; and thus transforming lives of people and society.
The project will develop five themes in applications and three on fundamental aspects of materials, bringing together the best minds of the UK academic community who represent over 25 universities. Close collaboration and scientific interactions between our themes will promote rapid progress and advancement of novel solutions benefiting both applied and fundamental developments.
Tuning properties of materials forms the backbone of research in Energy Generation, Storage and Transport, which is a key application theme for UK's economy, which relies heavily on power consumption. We will target the performance of materials used in both batteries and fuel cells; and novel types of solar cells. In Reactivity and Catalysis, we will develop realistic models of several key catalytic systems. Targets include increasing efficiency in industrial processes and more efficient reduction in pollution, including exhaust fumes of petrol or diesel vehicles. New Environmental and Smart Materials will safely store radioactive waste, capture greenhouse gases for long-term storage, filter toxins and pollutants from water, thus improving our environment. This theme will also focus on smart materials used in self cleaning windows, and windows that allow heat from sunlight to enter or be reflected depending on the current temperature of the glass. Research in Soft Matter and Biomaterials will reveal the fundamental processes of biomineralisation, which drives bone repair and bone grafting; with a focus on synthetic bone replacement materials. Soft matter also poses novel and fascinating problems, particularly relating to the properties of colloids, polymers and gels. Materials Discovery will support both screening and global optimisation based approaches to a broad range of materials. Applications include, for example, screening different chemical dopants, which directly affects a targeted physical property of the material, to improve the desired property of a device, and searching the phase diagram for solid phases of a pharmaceutical drug molecule. As different solid phases of a molecule will typical dissolve at different rates, it is extremely important to administer the correct form or a higher/lower dose will result.
Fundamental themes cover research in physics and chemistry of matter organised at all scales from Bulk to Surfaces and Interfaces to Low Dimensional Materials (e.g. nanotubes and particles). The challenges are in addressing the morphology, atomic structure and stability of different phases; defects and their effects; material growth, corrosion and dissolution; the structure and behaviour of interfaces. Example applications of nanomaterials include: in suntan lotions, smart windows and pigments, drug delivery, etc.
To undertake these difficult and challenging simulations we will need computer software that can accurately model, both reproduce and predict, the materials of interest at the atomic and electronic scale. It is essential that our software is optimised for performance on the latest supercomputers.
The project will develop five themes in applications and three on fundamental aspects of materials, bringing together the best minds of the UK academic community who represent over 25 universities. Close collaboration and scientific interactions between our themes will promote rapid progress and advancement of novel solutions benefiting both applied and fundamental developments.
Tuning properties of materials forms the backbone of research in Energy Generation, Storage and Transport, which is a key application theme for UK's economy, which relies heavily on power consumption. We will target the performance of materials used in both batteries and fuel cells; and novel types of solar cells. In Reactivity and Catalysis, we will develop realistic models of several key catalytic systems. Targets include increasing efficiency in industrial processes and more efficient reduction in pollution, including exhaust fumes of petrol or diesel vehicles. New Environmental and Smart Materials will safely store radioactive waste, capture greenhouse gases for long-term storage, filter toxins and pollutants from water, thus improving our environment. This theme will also focus on smart materials used in self cleaning windows, and windows that allow heat from sunlight to enter or be reflected depending on the current temperature of the glass. Research in Soft Matter and Biomaterials will reveal the fundamental processes of biomineralisation, which drives bone repair and bone grafting; with a focus on synthetic bone replacement materials. Soft matter also poses novel and fascinating problems, particularly relating to the properties of colloids, polymers and gels. Materials Discovery will support both screening and global optimisation based approaches to a broad range of materials. Applications include, for example, screening different chemical dopants, which directly affects a targeted physical property of the material, to improve the desired property of a device, and searching the phase diagram for solid phases of a pharmaceutical drug molecule. As different solid phases of a molecule will typical dissolve at different rates, it is extremely important to administer the correct form or a higher/lower dose will result.
Fundamental themes cover research in physics and chemistry of matter organised at all scales from Bulk to Surfaces and Interfaces to Low Dimensional Materials (e.g. nanotubes and particles). The challenges are in addressing the morphology, atomic structure and stability of different phases; defects and their effects; material growth, corrosion and dissolution; the structure and behaviour of interfaces. Example applications of nanomaterials include: in suntan lotions, smart windows and pigments, drug delivery, etc.
To undertake these difficult and challenging simulations we will need computer software that can accurately model, both reproduce and predict, the materials of interest at the atomic and electronic scale. It is essential that our software is optimised for performance on the latest supercomputers.
Planned Impact
The impact of the work of the HEC Materials Chemistry Consortium is substantial and widespread. Materials performance underpins a large number of industrial processes, which are instrumental in maintaining global wealth and health, as well as playing a key role in developing processes that are both environmentally and economically sustainable. The work supported by our Consortium will have impact on the industrial sector, including chemicals, energy, and electronics industries, on society more generally, and on academic communities in chemistry, physics, materials and computational sciences. Our consortium will help to ensure the continual leadership of UK science in a strongly competitive field.
The specific areas of impact will be:
(i) Industry, where modelling and simulation are now integral tools in the design and optimisation of materials. All the themes of the Consortium have direct relevance to industry, and Consortium members have active colorations with several UK industrial partners, including Johnson Matthey, GlaxoSmith Kline, and BP (see Pathways to Impact for a more complete list). The project will, therefore, contribute to the continuing competitiveness of the UK economy.
(ii) The General Public and policy makers to whom the work of the Consortium will be communicated by both our and ARCHER's websites and a variety of outreach events with which we will promote the key role of materials developments and computational modelling in areas of general interest to the public including energy technologies and policy.
(iii) Academic Groups - both experimental and computational - where the extensive network of the Consortium will ensure the effective dissemination of its results with much of the work of the Consortium feeding into other projects. The software developed will be of wide benefit, while the expertise of the Consortium in managing HEC resources will be of benefit to new consortia.
The specific areas of impact will be:
(i) Industry, where modelling and simulation are now integral tools in the design and optimisation of materials. All the themes of the Consortium have direct relevance to industry, and Consortium members have active colorations with several UK industrial partners, including Johnson Matthey, GlaxoSmith Kline, and BP (see Pathways to Impact for a more complete list). The project will, therefore, contribute to the continuing competitiveness of the UK economy.
(ii) The General Public and policy makers to whom the work of the Consortium will be communicated by both our and ARCHER's websites and a variety of outreach events with which we will promote the key role of materials developments and computational modelling in areas of general interest to the public including energy technologies and policy.
(iii) Academic Groups - both experimental and computational - where the extensive network of the Consortium will ensure the effective dissemination of its results with much of the work of the Consortium feeding into other projects. The software developed will be of wide benefit, while the expertise of the Consortium in managing HEC resources will be of benefit to new consortia.
Publications
Abbasi-Pérez D
(2021)
Cyclic Single Atom Vertical Manipulation on a Nonmetallic Surface.
in The journal of physical chemistry letters
Abbasi-Pérez D
(2019)
Controlling the preferential motion of chiral molecular walkers on a surface.
in Chemical science
Abdul Nasir J
(2023)
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite.
in Journal of the American Chemical Society
Abet V
(2020)
Inducing Social Self-Sorting in Organic Cages To Tune The Shape of The Internal Cavity.
in Angewandte Chemie (International ed. in English)
Acosta M
(2022)
Surface chemistry and porosity engineering through etching reveal ultrafast oxygen reduction kinetics below 400 °C in B-site exposed (La,Sr)(Co,Fe)O3 thin-films
in Journal of Power Sources
Adams P
(2023)
Post-Synthetic Silver Ion and Sulfurization Treatment for Enhanced Performance in Sb 2 Se 3 Water Splitting Photocathodes
in Advanced Functional Materials
Aeschlimann S
(2020)
Creating a regular array of metal-complexing molecules on an insulator surface at room temperature.
in Nature communications
Agarwal N
(2021)
The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study
in Catalysis Today
Aghajanian M
(2020)
Resonant and bound states of charged defects in two-dimensional semiconductors
in Physical Review B
Agrawal K
(2022)
Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study
in Catalysis Science & Technology
Agrawal K
(2022)
Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide
in Catalysis Today
Ahart CS
(2022)
Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package.
in Journal of chemical theory and computation
Ahart CS
(2020)
Polaronic structure of excess electrons and holes for a series of bulk iron oxides.
in Physical chemistry chemical physics : PCCP
Ahart CS
(2022)
Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory.
in Journal of the American Chemical Society
Ahmad A
(2022)
Modelling the strength of mineral-organic binding: organic molecules on the a-Al2O3(0001) surface.
in RSC advances
Ahmad A
(2023)
Atomic-scale modelling of organic matter in soil: adsorption of organic molecules and biopolymers on the hydroxylated a-Al2O3 (0001) surface.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Aitchison C
(2020)
Photocatalytic proton reduction by a computationally identified, molecular hydrogen-bonded framework
in Journal of Materials Chemistry A
Al Rahal O
(2019)
Polymorphism of l-Tryptophan.
in Angewandte Chemie (International ed. in English)
Al-Badri M
(2021)
Accurate large scale modelling of graphene oxide: Ion trapping and chaotropic potential at the interface
in Carbon
Al-Badri M
(2021)
Nanomaterial Functionalization Modulates Hard Protein Corona Formation: Atomistic Simulations Applied to Graphitic Materials
in Advanced Materials Interfaces
Alaithan ZA
(2022)
Monomolecular Cracking of Propane: Effect of Zeolite Confinement and Acidity.
in ACS omega
Aliakbari R
(2022)
Si-containing 3D cage-functionalized graphene oxide grafted with Ferrocene for high-performance supercapacitor application: An experimental and theoretical study
in Journal of Energy Storage
Alnami B
(2023)
Structural Evolution of Paramagnetic Lanthanide Compounds in Solution Compared to Time- and Ensemble-Average Structures
in Journal of the American Chemical Society
Alshangiti O
(2023)
Solvent-in-Salt Electrolytes for Fluoride Ion Batteries.
in ACS energy letters
Amakali T
(2022)
Photocatalytic Degradation of Rhodamine B Dye and Hydrogen Evolution by Hydrothermally Synthesized NaBH4-Spiked ZnS Nanostructures.
in Frontiers in chemistry
Amores M
(2020)
Li1.5La1.5MO6 (M = W6+, Te6+) as a new series of lithium-rich double perovskites for all-solid-state lithium-ion batteries.
in Nature communications
Andritsos E
(2021)
Single-Atom Catalysts as Promising Cathode Materials for Lithium-Sulfur Batteries
in The Journal of Physical Chemistry C
Antonelli T
(2022)
Orbital-selective band hybridisation at the charge density wave transition in monolayer TiTe2
in npj Quantum Materials
Aparicio P
(2018)
Computational Study of NaVOPO 4 Polymorphs as Cathode Materials for Na-Ion Batteries: Diffusion, Electronic Properties, and Cation-Doping Behavior
in The Journal of Physical Chemistry C
Aparicio PA
(2020)
Electronic structure, ion diffusion and cation doping in the Na4VO(PO4)2 compound as a cathode material for Na-ion batteries.
in Physical chemistry chemical physics : PCCP
Arefi H
(2022)
Design Principles for Metastable Standing Molecules
in The Journal of Physical Chemistry C
Armstrong A
(2023)
Directional dependence of band gap modulation via uniaxial strain in MoS2and TiS3.
in Nanotechnology
Azadi S
(2021)
Quasiparticle Effective Mass of the Three-Dimensional Fermi Liquid by Quantum Monte Carlo.
in Physical review letters
Baker E
(2024)
Computational Study of the Enhancement of Graphene Electrodes for Use in Li-Ion Batteries via Forming Superlattices with Transition Metal Dichalcogenides
in The Journal of Physical Chemistry C
Baker EAD
(2022)
Computational analysis of the enhancement of photoelectrolysis using transition metal dichalcogenide heterostructures.
in Journal of physics. Condensed matter : an Institute of Physics journal
Bandiello E
(2020)
PrVO4 under High Pressure: Effects on Structural, Optical, and Electrical Properties.
in Inorganic chemistry
Bara D
(2019)
Kinetic Control of Interpenetration in Fe-Biphenyl-4,4'-dicarboxylate Metal-Organic Frameworks by Coordination and Oxidation Modulation.
in Journal of the American Chemical Society
Bara D
(2021)
Exploring and expanding the Fe-terephthalate metal-organic framework phase space by coordination and oxidation modulation.
in Materials horizons
Baragau I
(2023)
Outstanding visible light photocatalysis using nano-TiO 2 hybrids with nitrogen-doped carbon quantum dots and/or reduced graphene oxide
in Journal of Materials Chemistry A
Barlocco I
(2021)
Disclosing the Role of Gold on Palladium - Gold Alloyed Supported Catalysts in Formic Acid Decomposition
in ChemCatChem
Bashian N
(2021)
Electrochemical Oxidative Fluorination of an Oxide Perovskite
in Chemistry of Materials
Beevers C
(2022)
Symmetry analysis of irregular objects
in Journal of Mathematical Chemistry
Bera S
(2019)
Porosity Switching in Polymorphic Porous Organic Cages with Exceptional Chemical Stability.
in Angewandte Chemie (International ed. in English)
| Description | The Materials Chemistry Consortium is a broadly based but coherent grouping comprising 96 academic groups based in 39 UK institutions, which exploits High Performance Computing (over 600 registered users of the ARCHER service, and 400 registered users of ARCHER2 in the first 4 months of this new national service) in key areas of the chemistry and physics of materials. The emphasis is on modelling at the atomic and molecular level but with growing links to models at larger length and time scales. Founded in 1994, the Consortium's scientific remit has proved to be highly dynamic with the recruitment of new members and the current scientific programme embraces five themes on applications (materials for energy generation, storage and transport; biomaterials and soft matter; smart and environmental materials; materials discovery; reactivity and catalysis) and three on fundamental aspects of materials. Outputs include the development and optimisation of internationally leading materials modelling software for HPC, as well as discoveries (e.g. mechanism of phenomena, and the prediction of structure and properties of new or synthesised materials) made upon using these codes within the seven themes listed above. The work of the consortium that benefited from HEC resources allocated under this and previous EPSRC funding generates over 100 publications per year in leading scientific journals. |
| Exploitation Route | The work of the Materials Chemistry Consortium has relevance and importance to the economy, including manufacturing and pharmaceuticals, General Public and policy makers. The impact of the work of the Materials Chemistry Consortium is substantial and widespread as materials performance underpins a large sector of industry. For example, key properties of materials used in batteries for energy storage and transport or materials employed in energy generation or capture (solar panels) can be tuned by changing their composition. National computer resources made available to members via this grant enables the screening through many possible candidates much more efficiently and safely than can be achieved physically by synthesising these materials; predictions for the best candidates are published for use by industry. Moreover, insight into the atomic and electronic mechanisms of key physical processes and chemical reactions are also uncovered leading to the design of smart materials (for use in, for example, self-cleaning and/or reactive windows) or more efficient chemical processes (via discovery of better, or more efficient catalysts for reactions required in industrial chemical plants to produce wanted chemicals and in car exhausts to remove unwanted gas molecules). The development of impact is further fostered by the strong links between the consortium and industrial groups. |
| Sectors | Aerospace Defence and Marine Agriculture Food and Drink Chemicals Construction Digital/Communication/Information Technologies (including Software) Education Electronics Energy Environment Healthcare Manufacturing including Industrial Biotechology Pharmaceuticals and Medical Biotechnology Transport |
| URL | http://mcc.hec.ac.uk/ |
| Description | The funding supports one of the UK's High End Compute (HEC) consortia, i.e. the Materials Chemistry Consortium (MCC) that has expanded its membership and continues to have a major impact on a wide range of academic and industrial groups by both developing software for High Performance Computer (HPC) applications and by its extensive applications program that simultaneously provides valuable knowledge exchange and especially training at the postgraduate and postdoctoral levels, e.g., in efficient use of HPC, scientific research, dissemination via conferences, publications (MCC generates >100 per year), and interaction with industry. The themes within the consortium include several areas of high economic and societal impact including energy materials, catalysis, environment, and biomaterials. The members of the consortium have several collaborative projects with industrial laboratories in the chemicals and pharmaceuticals sectors. The consortium model for HPC enabled science is recognized as an effective vehicle for exploiting these resources and has assisted the development of policy for HPC development and applications. Via its active participation in UK's Excalibur project, the MCC contributes to the efforts towards ensuring the UK is ready for the next generation of supercomputers (currently, this is targeted at the arrival of exascale computers) both in terms of developing appropriate software as well as training staff, i.e. research software engineers, who are internationally leading experts in optimizing and applying scientific software on such hardware. Likewise, the MCC is active investigating the potential benefits of using Quantum Computers (QC) in materials research. One of the founders of UK's QC CCP network. |
| Sector | Aerospace, Defence and Marine,Agriculture, Food and Drink,Chemicals,Construction,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Transport |
| Impact Types | Cultural Societal Economic |
| Description | 3rd EMMC International Workshop - EMMC 2021 / March 2-4, 2021 / online |
| Geographic Reach | Europe |
| Policy Influence Type | Contribution to new or improved professional practice |
| Impact | The workshop has led to expression of opinions and suggestions of practices that have led to updated EMMC roadmap and further participation in INDTECH2022 leading up to taking part in Advanced Materials Initiative 2030 WGs to shape the future of European MAterials and Manifacturing Research policies. |
| URL | https://emmc.eu/events/emmc2021-announcement/ |
| Description | AMI2030 Manifesto |
| Geographic Reach | Europe |
| Policy Influence Type | Participation in a guidance/advisory committee |
| URL | https://www.ami2030.eu/ |
| Description | Blueprint for Exascale Computing |
| Geographic Reach | National |
| Policy Influence Type | Contribution to a national consultation/review |
| URL | https://epsrc.ukri.org/funding/calls/excalibur-high-priority-use-cases-phase-1/ |
| Description | FAIR principles for research software (FAIR4RS principles) |
| Geographic Reach | Europe |
| Policy Influence Type | Contribution to new or improved professional practice |
| URL | https://research.manchester.ac.uk/en/publications/fair-principles-for-research-software-fair4rs-prin... |
| Description | Procrument of ARCHER2 (Member of Project Working Group; Chair of Bench Marking Team) |
| Geographic Reach | National |
| Policy Influence Type | Participation in a guidance/advisory committee |
| Description | Report on the Third Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE3) |
| Geographic Reach | North America |
| Policy Influence Type | Contribution to new or improved professional practice |
| URL | https://wssspe.researchcomputing.org.uk/ |
| Description | Particles At eXascale on High Performance Computers (PAX-HPC) |
| Amount | £3,041,190 (GBP) |
| Funding ID | EP/W026775/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 12/2021 |
| End | 11/2024 |
| Description | Predictive multiscale free energy simulations of hybrid transition metal catalysts |
| Amount | £682,674 (GBP) |
| Funding ID | EP/W014378/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 06/2022 |
| End | 06/2026 |
| Description | The Materials and Molecular Modelling Hub |
| Amount | £4,510,207 (GBP) |
| Funding ID | EP/T022213/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 01/2020 |
| End | 12/2023 |
| Title | CCDC 2011025: Experimental Crystal Structure Determination |
| Description | Related Article: Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day, Jonathan W. Steed|2020|J.Am.Chem.Soc.|142|16668|doi:10.1021/jacs.0c06749 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25hms3&sid=DataCite |
| Title | CCDC 2011026: Experimental Crystal Structure Determination |
| Description | Related Article: Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day, Jonathan W. Steed|2020|J.Am.Chem.Soc.|142|16668|doi:10.1021/jacs.0c06749 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25hmt4&sid=DataCite |
| Title | CCDC 2011027: Experimental Crystal Structure Determination |
| Description | Related Article: Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day, Jonathan W. Steed|2020|J.Am.Chem.Soc.|142|16668|doi:10.1021/jacs.0c06749 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25hmv5&sid=DataCite |
| Title | CCDC 2011028: Experimental Crystal Structure Determination |
| Description | Related Article: Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day, Jonathan W. Steed|2020|J.Am.Chem.Soc.|142|16668|doi:10.1021/jacs.0c06749 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25hmw6&sid=DataCite |
| Title | CCDC 2041559: Experimental Crystal Structure Determination |
| Description | Related Article: Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day, Jonathan W. Steed|2020|J.Am.Chem.Soc.|142|16668|doi:10.1021/jacs.0c06749 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26jdrx&sid=DataCite |
| Title | CCDC 2041560: Experimental Crystal Structure Determination |
| Description | Related Article: Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day, Jonathan W. Steed|2020|J.Am.Chem.Soc.|142|16668|doi:10.1021/jacs.0c06749 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26jdsy&sid=DataCite |
| Title | CCDC 2041561: Experimental Crystal Structure Determination |
| Description | Related Article: Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day, Jonathan W. Steed|2020|J.Am.Chem.Soc.|142|16668|doi:10.1021/jacs.0c06749 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26jdtz&sid=DataCite |
| Title | CCDC 2045275: Experimental Crystal Structure Determination |
| Description | Related Article: Jie Yie Lee, Sanliang Ling, Stephen P. Argent, Mark S. Senn, Laura Cañadillas-Delgado, Matthew J. Cliffe|2021|Chemical Science|12|3516|doi:10.1039/D0SC06619B |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26n8ms&sid=DataCite |
| Title | CCDC 2045277: Experimental Crystal Structure Determination |
| Description | Related Article: Jie Yie Lee, Sanliang Ling, Stephen P. Argent, Mark S. Senn, Laura Cañadillas-Delgado, Matthew J. Cliffe|2021|Chemical Science|12|3516|doi:10.1039/D0SC06619B |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26n8pv&sid=DataCite |
| Title | CCDC 2045278: Experimental Crystal Structure Determination |
| Description | Related Article: Jie Yie Lee, Sanliang Ling, Stephen P. Argent, Mark S. Senn, Laura Cañadillas-Delgado, Matthew J. Cliffe|2021|Chemical Science|12|3516|doi:10.1039/D0SC06619B |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26n8qw&sid=DataCite |
| Title | CCDC 2088533: Experimental Crystal Structure Determination |
| Description | Related Article: Dominic Bara, Emily Meekel, Ignas Pakamore, Claire Wilson, Sanliang Ling, Ross Forgan|2021|ChemRxiv|||doi:10.33774/chemrxiv-2021-lkt60 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc28391r&sid=DataCite |
| Title | CCDC 2088534: Experimental Crystal Structure Determination |
| Description | Related Article: Dominic Bara, Emily Meekel, Ignas Pakamore, Claire Wilson, Sanliang Ling, Ross Forgan|2021|ChemRxiv|||doi:10.33774/chemrxiv-2021-lkt60 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc28392s&sid=DataCite |
| Title | CCDC 2088535: Experimental Crystal Structure Determination |
| Description | Related Article: Dominic Bara, Emily Meekel, Ignas Pakamore, Claire Wilson, Sanliang Ling, Ross Forgan|2021|ChemRxiv|||doi:10.33774/chemrxiv-2021-lkt60 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc28393t&sid=DataCite |
| Title | CCDC 2088536: Experimental Crystal Structure Determination |
| Description | Related Article: Dominic Bara, Emily Meekel, Ignas Pakamore, Claire Wilson, Sanliang Ling, Ross Forgan|2021|ChemRxiv|||doi:10.33774/chemrxiv-2021-lkt60 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc28394v&sid=DataCite |
| Title | CCDC 2088537: Experimental Crystal Structure Determination |
| Description | Related Article: Dominic Bara, Emily Meekel, Ignas Pakamore, Claire Wilson, Sanliang Ling, Ross Forgan|2021|ChemRxiv|||doi:10.33774/chemrxiv-2021-lkt60 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc28395w&sid=DataCite |
| Title | CCDC 2179381: Experimental Crystal Structure Determination |
| Description | Related Article: Jack A. Davies, Andrew Tarzia, Tanya K. Ronson, Florian Auras, Kim E. Jelfs, Jonathan Russell Nitschke|2023|Angew.Chem.,Int.Ed.|62|e202217987|doi:10.1002/anie.202217987 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2c4tmz&sid=DataCite |
| Title | CCDC 2179382: Experimental Crystal Structure Determination |
| Description | Related Article: Jack A. Davies, Andrew Tarzia, Tanya K. Ronson, Florian Auras, Kim E. Jelfs, Jonathan Russell Nitschke|2023|Angew.Chem.,Int.Ed.|62|e202217987|doi:10.1002/anie.202217987 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2c4tn0&sid=DataCite |
| Title | CCDC 2179383: Experimental Crystal Structure Determination |
| Description | Related Article: Jack A. Davies, Andrew Tarzia, Tanya K. Ronson, Florian Auras, Kim E. Jelfs, Jonathan Russell Nitschke|2023|Angew.Chem.,Int.Ed.|62|e202217987|doi:10.1002/anie.202217987 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2c4tp1&sid=DataCite |
| Title | CCDC 2179384: Experimental Crystal Structure Determination |
| Description | Related Article: Jack A. Davies, Andrew Tarzia, Tanya K. Ronson, Florian Auras, Kim E. Jelfs, Jonathan Russell Nitschke|2023|Angew.Chem.,Int.Ed.|62|e202217987|doi:10.1002/anie.202217987 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2c4tq2&sid=DataCite |
| Title | CCDC 2179385: Experimental Crystal Structure Determination |
| Description | Related Article: Jack A. Davies, Andrew Tarzia, Tanya K. Ronson, Florian Auras, Kim E. Jelfs, Jonathan Russell Nitschke|2023|Angew.Chem.,Int.Ed.|62|e202217987|doi:10.1002/anie.202217987 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2c4tr3&sid=DataCite |
| Title | CCDC 2224014: Experimental Crystal Structure Determination |
| Description | Related Article: Madeleine Geers, Jie Yie Lee, Sanliang Ling, Oscar Fabelo, Laura Cañadillas-Delgado, Matthew J. Cliffe|2023|Chemical Science|14|3531|doi:10.1039/D2SC06861C |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2dn8dr&sid=DataCite |
| Title | CCDC 2224044: Experimental Crystal Structure Determination |
| Description | Related Article: Madeleine Geers, Jie Yie Lee, Sanliang Ling, Oscar Fabelo, Laura Cañadillas-Delgado, Matthew J. Cliffe|2023|Chemical Science|14|3531|doi:10.1039/D2SC06861C |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2dn9cr&sid=DataCite |
| Title | CCDC 2224061: Experimental Crystal Structure Determination |
| Description | Related Article: Madeleine Geers, Jie Yie Lee, Sanliang Ling, Oscar Fabelo, Laura Cañadillas-Delgado, Matthew J. Cliffe|2023|Chemical Science|14|3531|doi:10.1039/D2SC06861C |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2dn9x9&sid=DataCite |
| Title | CCDC 2224063: Experimental Crystal Structure Determination |
| Description | Related Article: Madeleine Geers, Jie Yie Lee, Sanliang Ling, Oscar Fabelo, Laura Cañadillas-Delgado, Matthew J. Cliffe|2023|Chemical Science|14|3531|doi:10.1039/D2SC06861C |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2dn9zc&sid=DataCite |
| Title | CCDC 2224065: Experimental Crystal Structure Determination |
| Description | Related Article: Madeleine Geers, Jie Yie Lee, Sanliang Ling, Oscar Fabelo, Laura Cañadillas-Delgado, Matthew J. Cliffe|2023|Chemical Science|14|3531|doi:10.1039/D2SC06861C |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2dnb1g&sid=DataCite |
| Title | CCDC 2224087: Experimental Crystal Structure Determination |
| Description | Related Article: Madeleine Geers, Jie Yie Lee, Sanliang Ling, Oscar Fabelo, Laura Cañadillas-Delgado, Matthew J. Cliffe|2023|Chemical Science|14|3531|doi:10.1039/D2SC06861C |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2dnbr5&sid=DataCite |
| Title | CCDC 2224089: Experimental Crystal Structure Determination |
| Description | Related Article: Madeleine Geers, Jie Yie Lee, Sanliang Ling, Oscar Fabelo, Laura Cañadillas-Delgado, Matthew J. Cliffe|2023|Chemical Science|14|3531|doi:10.1039/D2SC06861C |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2dnbt7&sid=DataCite |
| Title | CCDC 2224344: Experimental Crystal Structure Determination |
| Description | Related Article: Madeleine Geers, Jie Yie Lee, Sanliang Ling, Oscar Fabelo, Laura Cañadillas-Delgado, Matthew J. Cliffe|2023|Chemical Science|14|3531|doi:10.1039/D2SC06861C |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2dnm1r&sid=DataCite |
| Title | CSD 1971854: Experimental Crystal Structure Determination |
| Description | Related Article: Philip A. E. Murgatroyd, Matthew J. Smiles, Christopher N. Savory, Thomas P. Shalvey, Jack E. N. Swallow, Nicole Fleck, Craig M. Robertson, Frank Jäckel, Jonathan Alaria, Jonathan D. Major, David O. Scanlon, Tim D. Veal|2020|Chem.Mater.|32|3245|doi:10.1021/acs.chemmater.0c00453 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc245w6f&sid=DataCite |
| Title | CSD 2045258: Experimental Crystal Structure Determination |
| Description | Related Article: Jie Yie Lee, Sanliang Ling, Stephen P. Argent, Mark S. Senn, Laura Cañadillas-Delgado, Matthew J. Cliffe|2021|Chemical Science|12|3516|doi:10.1039/D0SC06619B |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26n827&sid=DataCite |
| Title | CSD 2045259: Experimental Crystal Structure Determination |
| Description | Related Article: Jie Yie Lee, Sanliang Ling, Stephen P. Argent, Mark S. Senn, Laura Cañadillas-Delgado, Matthew J. Cliffe|2021|Chemical Science|12|3516|doi:10.1039/D0SC06619B |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26n838&sid=DataCite |
| Title | CSD 2045274: Experimental Crystal Structure Determination |
| Description | Related Article: Jie Yie Lee, Sanliang Ling, Stephen P. Argent, Mark S. Senn, Laura Cañadillas-Delgado, Matthew J. Cliffe|2021|Chemical Science|12|3516|doi:10.1039/D0SC06619B |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26n8lr&sid=DataCite |
| Title | CSD 2045276: Experimental Crystal Structure Determination |
| Description | Related Article: Jie Yie Lee, Sanliang Ling, Stephen P. Argent, Mark S. Senn, Laura Cañadillas-Delgado, Matthew J. Cliffe|2021|Chemical Science|12|3516|doi:10.1039/D0SC06619B |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc26n8nt&sid=DataCite |
| Title | Data for "Adsorption of Small Organic Molecules on the alpha-Al2O3 (0001) Mineral Surface: A Computational Study" |
| Description | Optimised structures of adsorption configurations of organic molecules on the alpha-Al2O3 (0001) surface |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| URL | https://figshare.shef.ac.uk/articles/dataset/Data_for_Adsorption_of_Small_Organic_Molecules_on_the_a... |
| Title | Data for 'Grain boundary segregation and phase separation in ceria-zirconia from atomistic simulation' |
| Description | Data for the article 'Grain boundary segregation and phase separation in ceria-zirconia from atomistic simulation', including input and output files for simulations, and scripts to perform data analysis and generate figures. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | https://zenodo.org/record/8414909 |
| Title | Data for: "Atomic-scale modelling of organic matter in soil: Adsorption of organic molecules and biopolymers on the hydroxylated alpha-Al2O3 (0001) surface" |
| Description | Coordinates (xyz format) of adsorption configurations of methanol, methylamine, acetamide, methylacetate, acetic acid, cellulose, chitin, chitosan and pectin on the hydroxylated alpha-Al2O3 (0001) surface. The files with small molecules adsorbed on the alpha-Al2O3 slab are labelled "Al2O3-OH-221-12L-{molecule}-{number}.xyz", where "221" refers to the 2x2x1 extended surface supercell, 12L refers to 12 atomic layers - the thickness of the Al2O3 slab, {molecule} is the molecule name, and {number} is the number of the adsorption configuration, in the order of stability. The files with biomolecules adsorbed on the alpha-Al2O3 slab are labelled "Al2O3-OH-661-12L-{molecule}-{label}.xyz", where "661" refers to the 6x6x1 extended surface supercell, 12L refers to 12 atomic layers - the thickness of the Al2O3 slab, {molecule} is the biomolecule name, and {label } is the letter label of the adsorption configuration. The lattice parameters for the 2x2x1 supercell where small molecules were adsorbed are: A 9.575184417 0.000000000 0.000000000 B -4.787592208 8.292352951 0.000000000 C 0.000000000 0.000000000 50.000000000 The lattice parameters for the 6x6x1 supercell where biomolecules were adsorbed are: A 28.725553251 0.000000000 0.000000000 B -14.362776624 24.877058853 0.000000000 C 0.000000000 0.000000000 50.000000000 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | https://figshare.shef.ac.uk/articles/dataset/Data_for_Atomic-scale_modelling_of_organic_matter_in_so... |
| Title | Dataset for: Predicting stable lithium iron oxysulphides for battery cathodes |
| Description | Cathode materials that have high specific energies and low manufacturing costs are vital for the scaling up of lithium-ion batteries (LIBs) as energy storage solutions. Fe-based intercalation cathodes are highly attractive because of the low-cost and the abundance of the raw materials. However, existing Fe-based materials, such as LiFePO4 suffer from low capacity due to the large size of the polyanions. Turning to mixed anion systems can be a promising strategy to achieve higher specific capacity. Recently, anti-perovskite structured oxysulphide Li2FeSO has been synthesised and reported to be electrochemically active. In this work, we perform an extensive computational search for iron-based oxysulphides using ab initio random structure searching (AIRSS). By performing an unbiased sampling of the Li-Fe-S-O chemical space, several new oxysulphide phases have been discovered which are predicted to be less than 50 meV/atom from the convex hull and potentially accessible for synthesis. Among the predicted phases, two anti-Ruddlesden-Popper structured materials Li2Fe2S2O and Li4Fe3S3O2 have been found to be attractive as they have high theoretical capacities with calculated average voltages 2.9 V and 2.5 V respectively. With band gaps as low as about 2.0 eV, they are expected to exhibit good electronic conductivities. By performing nudged-elastic band calculations, we show that the Li-ion transport in these materials takes place by hopping between the nearest neighbouring sites with low activation barriers between 0.3 eV and 0.5 eV. The richness of new materials yet to be synthesised in the Li-Fe-S-O phase field illustrate the great opportunity in these mixed anion systems for energy storage applications and beyond. The dataset includes the structure searching results and outputs of further property calculations. The analysis codes are also included as Jupyter Notebooks. Also hosted on GitHub. Preprint hosted on ChemRxiv. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | https://zenodo.org/record/4977231 |
| Title | Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces: Figure data |
| Description | Each file contains all model datapoints for each named figure. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | https://figshare.com/articles/dataset/Determining_the_effect_of_hot_electron_dissipation_on_molecula... |
| Title | Exploring and Expanding the Fe-Terephthalate Metal-Organic Framework Phase Space by Coordination and Oxidation Modulation |
| Description | |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | http://researchdata.gla.ac.uk/id/eprint/1194 |
| Title | On the Crystal Structure of Colloidally Prepared Metastable Ag2Se Nanocrystals |
| Description | Structural polymorphism is known for many bulk materials; however, on the nanoscale metastable polymorphs tend to form more readily than in the bulk, and with more structural variety. One such metastable polymorph observed for colloidal Ag2Se nanocrystals has traditionally been referred to as the "tetragonal" phase of Ag2Se. While there are reports on the chemistry and properties of this metastable polymorph, its crystal structure, and therefore electronic structure, has yet to be determined. We report that an anti-PbCl2-like structure type (space group P21/n) accurately describes the powder X-ray diffraction and X-ray total scattering patterns of colloidal Ag2Se nanocrystals prepared by several different methods. Density functional theory (DFT) calculations indicate that the anti-PbCl2-like Ag2Se polymorph is a dynamically stable, narrow-band gap semiconductor. DFT results reveal a dense theoretical Ag2Se phase space with many low-energy polymorphs, which helps explain the large number of polymorphs reported in the literature. Analysis and calculation data are stored in the zip archive. The `ag2se-calcs.aiida.` contains the provenance of the calculations and can be imported into an AiiDA database instance. The antiPbCl2like_Ag2Se_laboratory.cif file is the Reitveld refined Ag2Se structure starting from the PbCl2 structure. Also hosted on GitHub with minor revisions. Published paper: https://doi.org/10.1021/acs.nanolett.1c02045 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | https://zenodo.org/record/5028255 |
| Title | Supplementary information files for Tracking the solid-state incorporation of Sn into the framework of dealuminated zeolite beta, and consequences for catalyst design |
| Description | Supplementary files for article Tracking the solid-state incorporation of Sn into the framework of dealuminated zeolite beta, and consequences for catalyst design Sn-Beta has emerged as a state-of-the-art catalyst for a range of sustainable chemical transformations. Conventionally prepared by bottom-up hydrothermal synthesis methods, recent research has demonstrated the efficiency of several top-down methods of preparation. One attractive top-down approach is Solid-State Incorporation, where a dealuminated Beta zeolite is physically mixed with a solid Sn precursor, in particular Sn(ii) acetate, prior to heat treatment at 550 °C. This procedure is fast and benign, and metal incorporation requires no solvents and hence produces no aqueous Sn-containing waste streams. Although the performances of these catalysts have been well explored in recent years, the mechanism of heteroatom incorporation remains unknown, and hence, opportunities to improve the synthetic procedure via a molecular approach remain. Herein, we use a range of in situ spectroscopic techniques, alongside kinetic and computational methods, to elucidate the mechanisms that occur during preparation of the catalyst, and then improve the efficacy of the synthetic protocol. Specifically, we find that successful incorporation of Sn into the lattice occurs in several distinct steps, including (i) preliminary coordination of the metal ion to the vacant lattice sites of the zeolite during physical grinding; (ii) partial incorporation of the metal ion into the zeolite framework upon selective decomposition of the acetate ligands, which occurs upon heating the physical mixture in an inert gas flow from room temperature to 550 °C; and (iii) full isomorphous substitution of Sn into the lattice alongside its simultaneous oxidation to Lewis acidic Sn(iv), when the physically mixed material is exposed to air during a short (<1 h) isotherm period. Long isotherm steps are shown to be unnecessary, and fully oxidised Sn(iv) precursors are shown to be unsuitable for successful incorporation into the lattice. We also find that the formation of extra-framework Sn oxides is primarily dependent on the quantity of Sn present in the initial physical mixture. Based on these findings, we demonstrate a faster synthetic protocol for the preparation of Sn-Beta materials via Solid-State Incorporation, and benchmark their catalytic performance for the Meerwein-Ponndorf-Verley transfer hydrogenation reaction and the isomerisation of glucose to fructose. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | https://repository.lboro.ac.uk/articles/dataset/Supplementary_information_files_for_Tracking_the_sol... |
| Title | Atomic Simulation Interface (ASI): application programming interface for electronic structure codes |
| Description | The Atomic Simulation Interface (ASI) is a native C-style API for density functional theory (DFT) codes. ASI provides an efficient way to import and export large arrays that describe electronic structure (e.g. Hamiltonian, overlap, and density matrices) from DFT codes that are typically monolithic. The ASI API is designed to be implemented and used with minimal performance penalty, avoiding, where possible, unnecessary data copying. It provides direct access to the internal data structures of a code, and reuses existing data distribution over MPI nodes. The ASI API also defines a set of functions that support classical, AIMD (ab initio molecular dynamics), and hybrid QM/MM simulations: exporting potential energy, forces, atomic charges, and electrostatic potential at user defined points, as well as importing nuclear coordinates and arbitrary external electrostatic potentials. The ASI API is implemented in the DFTB+ and FHI-aims codes. A Python wrapper for easy access to ASI functions is also freely available (asi4py). We hope that the ASI API will be widely adopted and used for development of universal and interoperable DFT codes without sacrificing efficiency for portability. |
| Type Of Technology | Software |
| Year Produced | 2023 |
| Open Source License? | Yes |
| URL | https://zenodo.org/record/7931107 |
| Title | Py-ChemShell 2023 release (v23.0) |
| Description | Py-ChemShell is the python-based version of the ChemShell multiscale computational chemistry environment, a leading package for combined quantum mechanical/molecular mechanical simulations. |
| Type Of Technology | Software |
| Year Produced | 2023 |
| Open Source License? | Yes |
| Impact | The 2023 release of Py-ChemShell contained a number of major new features developed through and in support of the BBSRC "BEORHN" grant, EPSRC "UEMBioMat" and "FEHybCat" grants, InnovateUK "QuPharma" grant, ExCALIBUR "PAX-HPC" and CoSeC support for the Materials Chemistry Consortium. These include improved handling of biomolecular forcefields for QM/MM, of general interest for enzyme modelling, a generic n-layer subtractive embedding scheme, an interface to the basis set exchange, and new interfaces to CASTEP (for periodic QM/MM), TURBOMOLE and PySCF. |
| URL | https://www.chemshell.org |
| Title | Py-ChemShell first beta release (v19.0) |
| Description | Py-ChemShell is the python-based version of the ChemShell multiscale computational chemistry environment, a leading package for combined quantum mechanical/molecular mechanical simulations. |
| Type Of Technology | Software |
| Year Produced | 2019 |
| Open Source License? | Yes |
| Impact | The first beta release of Py-ChemShell was the first to include full functionality for materials modelling and so began the transition of the userbase from the original Tcl-based version of the software. |
| Title | Py-ChemShell second beta release (v20.0) |
| Description | Py-ChemShell is the python-based version of the ChemShell multiscale computational chemistry environment, a leading package for combined quantum mechanical/molecular mechanical simulations. |
| Type Of Technology | Software |
| Year Produced | 2020 |
| Open Source License? | Yes |
| Impact | The second beta release of Py-ChemShell was the first release to be recommended for production calculations on materials systems, so continuing the transition for users from the original Tcl-based version of the software. |
| URL | https://www.chemshell.org |
| Title | Py-ChemShell third beta release (v21.0) |
| Description | Py-ChemShell is the python-based version of the ChemShell multiscale computational chemistry environment, a leading package for combined quantum mechanical/molecular mechanical simulations. |
| Type Of Technology | Software |
| Year Produced | 2021 |
| Open Source License? | Yes |
| Impact | The third beta release of Py-ChemShell was the first release to support automated import of biomolecular forcefields (CHARMM and AMBER) for QM/MM calculations, and features a new integrated workflow for setup of biomolecular systems. This is a major milestone for users in the biomolecular modelling community to transition from the original Tcl-based version of the software. It also features periodic QM/MM embedding for surface-adsorbate systems developed under the "SAINT" project. |
| URL | https://www.chemshell.org |
| Description | A School on "Computational Modeling and Simulations of Materials for Energy and Environment", December, 2022 at JNCASR |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Indian school, where international experts in materials modelling were invited to teach approximately 30 to 40 postgraduates from research groups based in universities not just within Bangalore but also from other provinces across India. Postgraduates given the opportunity to learn from leading international experts; it is expected that they will apply the knowledge and new skills learnt during this event to their own research. I presented the theory of modelling materials using novel interatomic potentials that my group have developed. I also demonstrated how to use the software/database developed in the WASP@N and SAINT projects. |
| Year(s) Of Engagement Activity | 2022 |
| Description | ChemShell training workshop at PRACE Autumn School 2021: Fundamentals of Biomolecular Simulations and Virtual Drug Development |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | A ChemShell biomolecular QM/MM training day was held online as part of the PRACE Autumn School 2021: Fundamentals of Biomolecular Simulations and Virtual Drug Development (20-24 Sep 2021), featuring an introduction to the DL_Software suite by Ilian Todorov, and talks and demonstrations of the ChemShell QM/MM package by Tom Keal, Kakali Sen and You Lu. |
| Year(s) Of Engagement Activity | 2021 |
| URL | https://events.prace-ri.eu/event/1222/ |
| Description | DL_Software molecular engineering talk |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Chin Yong gave a presentation on "DL_Software: Molecular Engineering designs meet experiments" at the 5th International Conference on Global Sustainability and Chemical Engineering (ICGSCE 2021), Malaysia |
| Year(s) Of Engagement Activity | 2021 |
| Description | Invited Lecturer at the summer school "Hands-on DFT and beyond" held in Barcelona (26 August - 6 September, 2020) |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | European summer school, where international experts in materials modelling were invited to teach approximately 30 to 40 postgraduates from research groups typically based in Europe. Lectures on the theory were presented in the morning sessions and hands on exercises using internationally leading materials software were conducted in the afternoon. Postgraduates given the opportunity to learn from leading international experts; it is expected that they will apply the knowledge and new skills learnt during this event to their own research. I presented the theory of global optimisation as applied to predicting atomic structures of clusters and crystalline materials (bulk phases and surfaces thereof) as well as how to use the software/database developed in the WASP@N and SAINT projects. I was also able to catch up on collaborative efforts/projects with some of the other invited lecturers and established a new collaboration with one lecturer who I had not met before attending this event. |
| Year(s) Of Engagement Activity | 2019 |
| URL | https://th.fhi-berlin.mpg.de/meetings/dft2019/ |
| Description | Invited Lecturer at the winter school "Modeling and Simulations of Materials for Energy and Environment" held in JNCASR, Bangalore (12 - 14 December 2018) |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | Indian school, where international experts in materials modelling were invited to teach approximately 30 to 40 postgraduates from research groups based in universities not just within Bangalore but also from other provinces across India. Postgraduates given the opportunity to learn from leading international experts; it is expected that they will apply the knowledge and new skills learnt during this event to their own research. I presented the theory of global optimisation as applied to predicting atomic structures of clusters and crystalline materials (bulk phases and surfaces thereof) as well as how to use the software/database developed in the WASP@N and SAINT projects. |
| Year(s) Of Engagement Activity | 2018 |
| Description | Invited talk at 3rd EMMC (European Materials Modelling Council) International Workshop |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | The non-profit Association, EMMC ASBL, was created in 2019 to ensure continuity, growth and sustainability of EMMC activities for all stakeholders including modellers, materials data scientists, software owners, translators and manufacturers in Europe. The EMMC considers the integration of materials modelling and digitalisation critical for more agile and sustainable product development. |
| Year(s) Of Engagement Activity | 2021 |
| URL | https://emmc.eu/ |
| Description | MMM Hub Software Spotlight: Chemshell |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | As part of the MMMHub software spotlight online workshop series, Dr You Lu from STFC showcased the capabilities of the ChemShell package from a research perspective, as well as spending time looking at exactly how the code can be efficiently run in practice - in particular multinode jobs on Young. Approx 30 people attended online. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://thomasyoungcentre.org/event/mmm-hub-software-spotlight-chemshell/ |
| Description | PRACE Winter School: Catalysis for Europe's Green Transition - ChemShell talks, Nov 2022 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | As part of the PRACE Winter School on Catalysis for Europe's Green Transition, Tom Keal and Kakali Sen of STFC Scientific Computing presented talks on "Introduction to QM/MM modelling of catalytic systems with ChemShell" and "Modelling Enzyme Reactivity by Combining QM/MM with Serial Crystallography". |
| Year(s) Of Engagement Activity | 2022 |
| Description | Presentation at Cluster-Surface Interaction Workshop 2022, Genoa |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Present, to fellow international experts in the field, (a) cluster-surface research achieved using UK HPC resources provided via membership of the MCC and (b) the web-database and toolkits developed in the WASP@N and SAINT projects. |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://csi2022.unige.it/ |
| Description | Presentation by SMW to the CCP5 Committee |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Described the on-going efforts (MMM DDWG, PAX-HPC, QEVEC, SEAVEA) within the Excalibur Project that is relevant to the network of researchers supported by the Computational Collaborative Project 5 (see https://www.ccp5.ac.uk/). Discussed how members of CCP5 could get involved. |
| Year(s) Of Engagement Activity | 2023 |
| Description | Presentation on CRYSTAL at MSSC2021 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Ian Bush gave a talk on "Exploiting Parallel Computing with CRYSTAL" at MSSC2021 - Ab initio Modelling in Solid State Chemistry, 20 - 24 September 2021 |
| Year(s) Of Engagement Activity | 2021 |
| URL | http://www.imperial.ac.uk/mssc/mssc2021/ |
| Description | Presentation on DL_POLY at the MCC consortium meeting, July 2020 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Alin Elena gave a presentation on recent DL_POLY developments at the online Materials Chemistry Consortium meeting, 28 July 2020 |
| Year(s) Of Engagement Activity | 2020 |
| Description | Presentations on Exascale Challenges at the Materials and Molecular Modelling Exascale Design and Development Working Group Kick-off Workshop, May 2020 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | CoSeC representatives Ian Bush, Thomas Keal, and Alin Elena gave talks on Exascale Challenges at the MMM DDWG kick-off workshop: "Large Single Calculations - The Scaling Out Challenge" (IB), "Complex Workflows Challenge" (TK) and "I/O Exascale Challenge" (AE). This helped shape the discussions of the working group and scope out the work for the year ahead. |
| Year(s) Of Engagement Activity | 2020 |
| URL | http://mmmhub.ac.uk/about-excalibur/ |
| Description | Royce Industrial Engagement Workshop - Combining Ab Initio and Atomistic Methods |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Industry/Business |
| Results and Impact | As part of the CCP5/Royce Industrial Engagement Event, Thomas Keal chaired a session and presented on "Predictive Power and Capability: Combining Ab Initio and Atomistic Modelling" |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://www.royce.ac.uk/events/the-power-of-materials-modelling-for-industrial-applications-an-indus... |
| Description | STFC Seminar talk on DL_PY2F |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | You Lu gave an STFC seminar on DL_PY2F--A general-purpose Python/FORTRAN interoperability library, and its use to couple codes within the ChemShell computational chemistry environment |
| Year(s) Of Engagement Activity | 2021 |
| Description | Seminar by PI to the Department of Chemistry, University of Bath |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Professional Practitioners |
| Results and Impact | Departmental seminar with the aim to generate new collaboration and to advertise the work of the WASP@N, SAINT, MMM DDWG and PAX-HPC projects as well as to encourage applications to join the MCC (largest EPSRC funded HEC that shares best HPC practise and distributes national HPC resources). |
| Year(s) Of Engagement Activity | 2023 |
| Description | Tom Keal UCL Inaugural Lecture 2023 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Tom Keal gave his inaugural professorial lecture "Scaling up computational chemistry: from small molecules to complex systems " at UCL Department of Chemistry on 27 April 2023. The event was arranged as a workshop by the Thomas Young Centre with additional speakers Michael Buehl (St Andrews), Kakali Sen (STFC), Xingfan Zhang (UCL) and Keith Butler (QMUL). The inaugural lecture covered a range of topics including the redevelopment of ChemShell and recent work from the EPSRC "UEMBioMat" and "FEHybCat" grants, BBSRC "ENCATS" and "BEORHN" grants, and CoSeC support. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://thomasyoungcentre.org/event/tyc-inaugural-lecture-thomas-keal/ |
| Description | Workshop at the Telluride Science and Innovation Centre, July 2022 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Present, to fellow international experts in the field, (a) research achieved using UK HPC resources provided via membership of the MCC, (b) the web-database and toolkits developed in the WASP@N and SAINT projects, and (c) discuss solutions to problems found in new on-going work. |
| Year(s) Of Engagement Activity | 2022 |