TOUCAN: TOwards an Understanding of CAtalysis on Nanoalloys
Lead Research Organisation:
University of Cambridge
Department Name: Chemistry
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Organisations
Publications
Baldock R
(2016)
Determining pressure-temperature phase diagrams of materials
in Physical Review B
Baldock R
(2017)
Publisher's Note: Constant-pressure nested sampling with atomistic dynamics [Phys. Rev. E 96 , 043311 (2017)]
in Physical Review E
Baldock RJN
(2017)
Constant-pressure nested sampling with atomistic dynamics.
in Physical review. E
Bartók AP
(2017)
Machine learning unifies the modeling of materials and molecules.
in Science advances
Burkoff N
(2016)
Exploiting molecular dynamics in Nested Sampling simulations of small peptides
in Computer Physics Communications
Calvo F
(2016)
Grand and Semigrand Canonical Basin-Hopping.
in Journal of chemical theory and computation
Calvo F
(2013)
Communication: Kinetics of chemical ordering in Ag-Au and Ag-Ni nanoalloys.
in The Journal of chemical physics
Cisneros GA
(2016)
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.
in Chemical reviews
Cole DJ
(2020)
A machine learning based intramolecular potential for a flexible organic molecule.
in Faraday discussions
De S
(2016)
Comparing molecules and solids across structural and alchemical space.
in Physical chemistry chemical physics : PCCP
Eckhoff M
(2017)
Structure and Thermodynamics of Metal Clusters on Atomically Smooth Substrates.
in The journal of physical chemistry letters
Husic BE
(2016)
Impurity effects on solid-solid transitions in atomic clusters.
in Nanoscale
John ST
(2017)
Many-Body Coarse-Grained Interactions Using Gaussian Approximation Potentials.
in The journal of physical chemistry. B
Mones L
(2016)
Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression.
in Journal of chemical theory and computation
Packwood D
(2016)
A universal preconditioner for simulating condensed phase materials.
in The Journal of chemical physics
Pártay LB
(2017)
Polytypism in the ground state structure of the Lennard-Jonesium.
in Physical chemistry chemical physics : PCCP
Pártay LB
(2014)
Nested sampling for materials: the case of hard spheres.
in Physical review. E, Statistical, nonlinear, and soft matter physics
Rossi K
(2018)
Author Correction: Thermodynamics of CuPt nanoalloys.
in Scientific reports
Schebarchov D
(2015)
Quasi-combinatorial energy landscapes for nanoalloy structure optimisation.
in Physical chemistry chemical physics : PCCP
Schebarchov D
(2014)
Structure prediction for multicomponent materials using biminima.
in Physical review letters
Schebarchov D
(2018)
Structure, thermodynamics, and rearrangement mechanisms in gold clusters-insights from the energy landscapes framework.
in Nanoscale
Schebarchov D
(2013)
Communication: a new paradigm for structure prediction in multicomponent systems.
in The Journal of chemical physics
Schebarchov D
(2014)
Degenerate Ising model for atomistic simulation of crystal-melt interfaces.
in The Journal of chemical physics
Stecher T
(2014)
Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression.
in Journal of chemical theory and computation
Szlachta W
(2014)
Accuracy and transferability of Gaussian approximation potential models for tungsten
in Physical Review B
| Description | We have discovered new ways to employ computer simulations to predict the structure and thermodynamics of nanoalloys. |
| Exploitation Route | Dissemination of the public domain computer programs. |
| Sectors | Chemicals,Digital/Communication/Information Technologies (including Software) |
| Description | Mostly through dissemination of public domain computer programs. For nanoalloy structure prediction, it is the GMIN, PATHSAMPLE and OPTIM programs that are relevant. A subset of the OPTIM code for transition state searching has now been produced and licenced to BIOVIA. It will be included in the next release of Materials Studio. All the enhancements in methodology have provided the foundations for new advances in analysis of kinetic transition networks and rare events sampling, New public domain software has been produced in DISCOTRESS under the GNU General Public License. Code, documentation, and tutorials are provided at https://github.com/danieljsharpe. |
| First Year Of Impact | 2013 |
| Sector | Chemicals |
| Impact Types | Societal |
| Description | ERC Advanced Grant |
| Amount | £2,000,000 (GBP) |
| Funding ID | ERC-AdG 267369 |
| Organisation | European Commission |
| Sector | Public |
| Country | European Union (EU) |
| Start | 03/2011 |
| End | 03/2016 |
| Description | Knowledge Transfer Fellowship |
| Amount | £60,000 (GBP) |
| Organisation | University of Sheffield |
| Department | EPSRC KTA Knowledge Transfer Account |
| Sector | Academic/University |
| Country | United Kingdom |
| Start | 11/2015 |
| End | 10/2016 |
| Description | Programme grant for self-organisation involving Cambridge, Oxford and Birmingham. |
| Amount | £3,187,961 (GBP) |
| Funding ID | EP/I001352/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 01/2010 |
| End | 01/2015 |
| Title | GMIN |
| Description | computer program for global optimisation and enhanced thermodynamic sampling. |
| Type Of Material | Improvements to research infrastructure |
| Provided To Others? | Yes |
| Impact | worldwide use of group software. This is a key research tool, under constant development, including new approaches for multifunnel landscapes. |
| URL | http://www-wales.ch.cam.ac.uk/GMIN/ |
| Title | OPTIM |
| Description | Program for characterising pathways and mechanisms |
| Type Of Material | Improvements to research infrastructure |
| Provided To Others? | Yes |
| Impact | wordwide use of group software, This is a key research tool, under constant development. |
| URL | http://www-wales.ch.cam.ac.uk/OPTIM/ |
| Title | pele |
| Description | Graphical suite of python routines for exploring energy landscapes |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2013 |
| Provided To Others? | Yes |
| Impact | Widespread use of group theory and simulation tools |
| URL | http://pele-python.github.io/pele/ |
| Title | Cambridge Landscapes Database |
| Description | Software downloads, documentation, and global minima/structure predictions for atomic and molecular clusters and soft and condensed matter |
| Type Of Material | Computer model/algorithm |
| Year Produced | 2006 |
| Provided To Others? | Yes |
| Impact | Widespread use of structure predictions by both theory and experimental teams |
| URL | http://www-wales.ch.cam.ac.uk/CCD.html |
| Title | GMIN |
| Description | global optimisation |
| Type Of Technology | Software |
| Year Produced | 2016 |
| Open Source License? | Yes |
| Impact | widespread use of basin-hopping |
| URL | http://www-wales.ch.cam.ac.uk/GMIN/ |
| Title | PATHSAMPLE |
| Description | Harvesting a kinetic transition network for analysis of rare event dynamics. Calculation of phenomenological rates. |
| Type Of Technology | Software |
| Year Produced | 2016 |
| Open Source License? | Yes |
| Impact | Widespread use of discrete path sampling |
| URL | http://www-wales.ch.cam.ac.uk/PATHSAMPLE/ |
| Title | pele |
| Description | Graphical based suit of software based on python for exploring energy landscapes |
| Type Of Technology | Software |
| Year Produced | 2016 |
| Open Source License? | Yes |
| Impact | Easy introduction to the potential energy landscape approach for new users. |
| URL | http://pele-python.github.io/pele/ |
| Description | 4th TYC Energy Material Workshop |
| 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 | The workshop was focused on shaping nanocatalysts. Both experimental and theoretical researchers participated, sparking valuable cross-talk between the two groups. |
| Year(s) Of Engagement Activity | 2016 |
| URL | http://www.thomasyoungcentre.org/events/energy-materials-workshop/workshop-programme/ |
| Description | Departmental Seminar (Auckland, New Zealand) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Around 20 students and academics (from the Physics Department at Auckland University) attended the talk showcasing the nanoalloy-related work in the Wales group. The talk was followed by a Q&A session that sparked interesting discussions. |
| Year(s) Of Engagement Activity | 2015 |
| Description | Departmental Seminar (Wellington, New Zealand) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Around 10 students and academics (from the School of Chemical and Physical Sciences at the Victoria University of Wellington) attended the talk showcasing the nanoalloy-related work in the Wales group. The talk was followed by a Q&A session that sparked interesting discussions. |
| Year(s) Of Engagement Activity | 2015 |
| Description | Energy landscapes workshop and conference (Durham) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Participants in your research and patient groups |
| Results and Impact | Around 50 researchers attended a talk on optimisation methodology , which sparked questions and discussion afterwards. A number of attendees have expressed interest in using the described methodology in various contexts. |
| Year(s) Of Engagement Activity | 2014 |
| URL | https://www.dur.ac.uk/soft.matter/events/energylandscapes/programme/ |
| Description | Energy landscapes: From molecules to nanodevices Bochum |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Participants in your research and patient groups |
| Results and Impact | Seminar at the ICAMS centre, Bochum, 9 January 2012. New collaborations |
| Year(s) Of Engagement Activity | 2012 |
| Description | Inaugural ESF Energy Landscapes Meeting |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | Yes |
| Geographic Reach | International |
| Primary Audience | Participants in your research or patient groups |
| Results and Impact | The ESF funded an inaugural Energy Landscapes meeting,in Obergurgl Austria, 2012, which featured several talks on amyloid, including one from the PDRA on the original BBSRC grant. Prof. Wales was Conference Chair and Organiser. 40,000 euros Prof. Wales was Conference Chair and Organiser. no actual impacts realised to date |
| Year(s) Of Engagement Activity | 2012 |
| Description | Q and A session |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Schools |
| Results and Impact | Hockerill Anglo-European College. Successful university applications |
| Year(s) Of Engagement Activity | 2011 |
| Description | Research Visit (Birmingham, UK) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Study participants or study members |
| Results and Impact | A group of 15-20 students and academics attended my talk at Birmingham University. The purpose was to present the nanoalloy structure prediction methods developed in the Wales group and discuss the possibility of applying them to DFT-based (as opposed to completely empirical) models. |
| Year(s) Of Engagement Activity | 2015 |
| Description | Research Visit (Knoxville, Tennessee) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | A talk in the Mathematics Department at the University of Tennessee, Knoxville, attended by a group of 10-15 students and academics. The purpose was to showcase the computational methods developed in the Wales group, and establish a collaboration to develop efficient methods for simulating the kinetics of nanoalloy formation. |
| Year(s) Of Engagement Activity | 2015 |
| URL | http://www.math.utk.edu/colloquium/past/11_16_15.html |