Research output per year
Research output per year
Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Profiles
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Nicholas Chilton, MRSC
- Computational and Theoretical Chemistry - Professor of Computational & Theor Chem
Person: Academic
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Nikolas Kaltsoyannis
- Computational and Theoretical Chemistry - Professor & Head of Comp & Theor Chem
Person: Academic
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A combined experimental and modelling approach for the evaluation of the thermoelectric properties of Ag-doped SnS
Liu, Y., Skelton, J., Xia, X., Zhu, Y., Lewis, D. & Freer, R., 14 Jan 2024, In: Journal of Materials Chemistry C. 12, 2, p. 508-520 13 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Alkyl Cyclopropyl Ketones in Catalytic Formal [3 + 2] Cycloadditions: The Role of SmI2 Catalyst Stabilization
Mansell, J., Procter, D. (Corresponding), Pye, E., Beltran, F., Kaltsoyannis, N., Yu, S., Romano, C., Rossi-Ashton, J. & Li, M., 8 May 2024, In: Journal of the American Chemical Society. 146, 18, p. 12799-12807 9 p.Research output: Contribution to journal › Article › peer-review
Open Access -
An Active Site Tyr Residue Guides the Regioselectivity of Lysine Hydroxylation by Nonheme Iron Lysine-4-hydroxylase Enzymes through Proton-Coupled Electron Transfer: Through Proton-Coupled-Electron-Transfer
Cao, Y., Hay, S. & De Visser, S., 1 May 2024, In: Journal of the American Chemical Society. 146, 17, p. 11726-11739 14 p.Research output: Contribution to journal › Article › peer-review
Open Access -
A neural network potential based on pairwise resolved atomic forces and energies
Kalayan, J., Ramzan, I., Williams, C. D., Bryce, R. A. & Burton, N. A., 29 Jan 2024, (E-pub ahead of print) In: Journal of Computational Chemistry.Research output: Contribution to journal › Article › peer-review
Open Access -
A Non-Canonical Nucleophile Unlocks a New Mechanistic Pathway in a Designed Enzyme
Hutton, A. E., Foster, J., Crawshaw, R., Hardy, F., Johannissen, L., Lister, T., Gerard, E., Birch - Price, Z., Obexer, R., Hay, S. & Green, A., 9 Feb 2024, (Accepted/In press) In: Nature Communications.Research output: Contribution to journal › Article › peer-review
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Evolving quantum mechanical tunnelling in enzymes
Hay, S. (PI), Green, A. (CoI) & Johannissen, L. (CoI)
1/04/23 → 31/03/26
Project: Research
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Catechol-O-methyltransferase (COMT): Resolving the mechanism of an archetypical methyl transferase with new experimental tools
Hay, S. (PI) & Waltho, J. (CoI)
1/12/18 → 31/05/22
Project: Research
Activities
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Internal Examiner of PhD Thesis: "Computational study of actinide-noble gas systems"
Skelton, J. (Examiner)
16 May 2023Activity: Examination › Research
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External Examiner of PhD Thesis: "Materials Modelling of Layered Crystals for Energy Storage"
Skelton, J. (Examiner)
1 Mar 2023Activity: Examination › Research
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External Examiner of PhD Thesis: "Atomic motion and rearrangement in functional materials"
Skelton, J. (Examiner)
10 Feb 2023Activity: Examination › Research
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External Examiner of PhD Thesis: "First-principles modelling of functional perovskites"
Skelton, J. (Examiner)
12 Sept 2022Activity: Examination › Research
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Solid-State Chemistry Group Christmas Meeting 2021
Skelton, J. (Participant)
20 Dec 2021 → 21 Dec 2021Activity: Participating in or organising event(s) › Participating in a conference, workshop, exhibition, performance, inquiry, course etc › Research
Datasets
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Dataset for 'BiVO4 photoanodes enhanced with metal phosphide co-catalysts: relevant properties to boost photoanode performance'
Cui, J. (Creator), Skelton, J. (Creator) & Eslava, S. (Creator), Zenodo, 30 Sept 2023
Dataset
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Data for: Accuracy of hybrid functionals with non-self-consistent Kohn-Sham orbitals for predicting the properties of semiconductors
Gunn, D. S. D. (Contributor), Skelton, J. (Creator), Parker, S. (Contributor) & Metz, S. (Contributor), Mendeley Data, 23 Feb 2021
DOI: 10.17632/fjmkmskzvh.1, https://data.mendeley.com/datasets/fjmkmskzvh
Dataset
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Data for High pressure and the control of covalency in actinide complexes M(OAr)4 (M = Th, U, Np)
Arnold, P. (Contributor), Berryman, V. (Creator), Kaltsoyannis, N. (Contributor), Ochiai, T. (Contributor) & Price, A. (Contributor), Mendeley Data, 17 Aug 2022
DOI: 10.17632/2mhj4xy8d4.1, https://data.mendeley.com/datasets/2mhj4xy8d4
Dataset
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Data for: Approximate models for the lattice thermal conductivity of alloy thermoelectrics
Skelton, J. (Creator), Mendeley Data, 20 Aug 2021
DOI: 10.17632/hrzkm56zw7.1, https://data.mendeley.com/datasets/hrzkm56zw7
Dataset
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Input Files and Optimized Structures for Computational Study of Plutonium-Americium Mixed Oxides (Pu0.92Am0.08O2-x); Water Adsorption on {111}, {110} and {100} Surfaces
chen, J. (Creator), Mendeley Data, 29 Jan 2020
DOI: 10.17632/7t7cryny9k.2, https://data.mendeley.com/datasets/7t7cryny9k
Dataset
Press/Media
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Press release for the publication: "Blood, sweat, and tears: extraterrestrial regolith biocomposites with in vivo binders"
Roberts, A., Whittall, D., Breitling, R., Takano, E., Blaker, J., Hay, S. & Scrutton, N.
13/09/21 → 14/09/21
16 items of Media coverage
Press/Media: Research