Research output per year
Research output per year
Organisation profile
Organisation profile
The activities of this Centre focus on supramolecular and structural chemistry with a specific interest in the formation of transition metal complexes and/or the structural characterisation of these metal containing species. In addition, dynamic modelling of molecules and their interaction with the environment, biological and other molecules is a new development in this centre. The Centres activities include:
- X-ray diffraction
- Molecular self assembly
- Coordination chemistry
- Solid state chemistry
- Novel semi-conductor materials
- Structural characterisation
- Dynamic modelling in silico
UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. Our work contributes towards the following SDG(s):
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SDG 3 Good Health and Well-being -
SDG 6 Clean Water and Sanitation -
SDG 7 Affordable and Clean Energy -
SDG 8 Decent Work and Economic Growth -
SDG 9 Industry, Innovation, and Infrastructure -
SDG 11 Sustainable Cities and Communities -
SDG 12 Responsible Consumption and Production -
SDG 13 Climate Action -
SDG 15 Life on Land
Fingerprint
Dive into the research topics where Structural, Molecular and Dynamic Modelling Centre is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
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
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A New Family of Ternary Intermetallic Compounds with Dualistic Atomic Ordering – The ZIP Phases
Tunes, M. A., Drewry, S. M., Schmidt, F., Valdez, J. A., Schneider, M. M., Kohnert, C. A., Saleh, T. A., Fensin, S., Maloy, S. A., Schön, C. G., Dubois, S., Tabo, O., Eyal, A., Keren, A., Pesach, A., Nayak, G. K., Christopoulos, S. G., Molinari, M., Hans, M. & Goossens, N. & 5 others, , 6 Feb 2026, In: Advanced Materials. 38, 8, 23 p., e08168.Research output: Contribution to journal › Article › peer-review
Open Access -
Impact of small-molecule adsorbates on the morphology of PuO2 nanoparticles from first-principles modelling
Moxon, S., Flitcroft, J., Skelton, J. M., Gillie, L. J., Cooke, D. J., Parker, S. C. & Molinari, M., 20 Feb 2026, In: Journal of Physics Condensed Matter. 38, 7, 20 p., 075001.Research output: Contribution to journal › Article › peer-review
Open Access -
Infrared and Raman signatures of stoichiometric PuO2: A density functional theory study
Lines, N., Harker, R. M., Flitcroft, J. M., Cooke, D. J., Gillie, L. J., Storr, M. T., Skelton, J. M. & Molinari, M., 1 Sept 2026, In: Journal of Nuclear Materials. 631, 13 p., 156730.Research output: Contribution to journal › Article › peer-review
Open Access
Activities
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Modelling Nuclear Materials
Molinari, M. (Invited speaker)
26 Mar 2025Activity: Talk or presentation types › Invited talk
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The CAT and SOD nanozymatic activities of nanoceria
Ta, K. (Speaker), Gillie, L. (Contributor to Paper or Presentation), Cooke, D. (Contributor to Paper or Presentation) & Molinari, M. (Contributor to Paper or Presentation)
3 Jul 2024Activity: Talk or presentation types › Oral presentation
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Modelling the Infrared and Raman Fingerprint of Phosphate Adsorption on Ceria Surfaces
Molinari, M. (Invited speaker)
14 Feb 2024Activity: Talk or presentation types › Invited talk
Press/Media
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Researchers engineer molecular magnets to act as long-lived qubits
Wedge, C.
21/03/12
1 item of Media coverage
Press/Media: Research
Datasets
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The Energetics of Carbonated PuO2 Surfaces Affects Nanoparticle Morphology: A DFT+U Study
Molinari, M. (Creator), University of Huddersfield, 2020
https://huddersfield.box.com/s/ahotv651gf36avkxetub96ys4gjob54q
Dataset
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Data supporting: Sample volume effects in Optical Overhauser Dynamic Nuclear Polarization
Cheney, D. (Creator) & Wedge, C. (Creator), Mendeley Data, 4 May 2022
Dataset
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Data Supporting The role of dopant segregation on the oxygen vacancy distribution and oxygen diffusion in CeO2 grain boundaries
Symington, A. (Creator), Molinari, M. (Creator), Statham, J. (Creator), Wu, J. (Creator) & Parker, S. C. (Creator), Zenodo, 11 Jun 2019
Dataset