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 - Head of Computational & Theoretical Chemistry
Person: Academic
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31P NMR chemical shift anisotropy in paramagnetic lanthanide phosphide complexes
Baldwin, J., Bonham, K., Thompson, T. R. C., Gransbury, G. K., Whitehead, G. F. S., Vitorica-Yrezabal, I. J., Lee, D., Chilton, N. F. & Mills, D. P., 21 Feb 2025, In: JACS Au.Research output: Contribution to journal › Article › peer-review
Open Access -
5d Orbital Covalency Controls the High‐Pressure Polymorphism of BaO
Kogan, S., Alexandrova, A. N. & Morgan, H. W. T., 5 Sept 2025, In: Chemistry – A European Journal.Research output: Contribution to journal › Article › peer-review
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Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation
Bandyopadhyay, P., Isamura, B. & Popelier, P., 21 Feb 2025, In: The Journal of chemical physics. 162, 074102 .Research output: Contribution to journal › Article › peer-review
Open AccessFile11 Downloads (Pure) -
A fluorobenzene-bound dysprosium half-sandwich dication single-molecule magnet
Corner, S., Blackmore, W., Gransbury, G., Mattioni, A., Whitehead, G., Chiltona, N. F. & Mills, D., 1 Jan 2025, In: Chemical Science.Research output: Contribution to journal › Article › peer-review
Open Access -
A Machine Learning Model for the Prediction of Water Contact Angles on Solid Polymers
Sena , J., Johannissen, L. O., Blaker, J. J. & Hay, S., 24 Feb 2025, (Accepted/In press) In: Journal Physical Chemistry B.Research output: Contribution to journal › Article › peer-review
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MIND : [MIND] Multiple independent NMR dimensions: smart experiments for complicated problems
Nilsson, M. (PI), Morris, G. (CoI), Castanar Acedo, L. (CoI) & Adams, R. (CoI)
30/06/24 → 21/07/27
Project: Research
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Computational Studies of Ambient Catalytic Dinitrogen Reduction by Electropositive Metal Tetraphenolate Complexes
Kaltsoyannis, N. (PI)
1/02/24 → 31/01/27
Project: Research
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Self-sufficient reductive dehalogenases for bioremediation
Leys, D. (PI), Baker, M. (CoI) & Hay, S. (CoI)
1/07/23 → 30/06/26
Project: Research
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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
Activities
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Internal Examiner of PhD Thesis: "Computational Studies of Iron-Actinide Chemistry of Importance to UK Nuclear Waste Clean-up"
Skelton, J. (Examiner)
14 Oct 2025Activity: Examination › Research
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External Examiner of PhD Thesis: "Exploring chemical space for computational materials discovery"
Skelton, J. (Examiner)
22 Sept 2025Activity: Examination › Research
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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
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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Manchester pure shift NMR workshop: Varian software
Nilsson, M. (Contributor), Kiraly, P. (Contributor), Morris, G. (Creator), Castañar, L. (Contributor), Adams, R. (Contributor) & Foroozandeh, M. (Contributor), Mendeley Data, 11 Sept 2017
DOI: 10.17632/rgj4jwcsnz.1, https://data.mendeley.com/datasets/rgj4jwcsnz
Dataset
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Research data for "Valence Delocalization and Slow Magnetic Relaxation in Mixed-valence, Trinuclear Lanthanide Clusters with Ln-Ln bonding"
Chilton, N. (Creator), University of Manchester Figshare, 17 Mar 2025
DOI: 10.48420/28566512.v1, https://figshare.manchester.ac.uk/articles/dataset/Research_data_for_Valence_Delocalization_and_Slow_Magnetic_Relaxation_in_Mixed-valence_Trinuclear_Lanthanide_Clusters_with_Ln-Ln_bonding_/28566512/1
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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CASSCF output files
Chilton, N. (Creator), University of Manchester Figshare, 23 Nov 2021
DOI: 10.48420/16573874.v1, https://figshare.manchester.ac.uk/articles/dataset/CASSCF_output_files/16573874/1
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