Research output per year
Research output per year
Organization 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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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.
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Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Profiles
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David Cooke
- Department of Chemical Sciences - Subject Leader (Natural and Chemical Sciences)
- School of Applied Sciences
- Structural, Molecular and Dynamic Modelling Centre - Member
- Centre for Functional Materials - Associate Member
- Centre for Engineering Materials - Associate Member
- Centre for Sustainable Software Engineering
Person: Academic
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Lande Liu
- Department of Chemical Sciences - Senior Lecturer in Chemical Engineering
- School of Applied Sciences
- Structural, Molecular and Dynamic Modelling Centre - Member
Person: Academic
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Marco Molinari
- Department of Chemical Sciences - Senior Lecturer in Physical Chemistry
- School of Applied Sciences
- Centre for Functional Materials - Member
- Pharmaceutics and Drug Delivery Centre - Associate Member
- Structural, Molecular and Dynamic Modelling Centre - Associate Member
Person: Academic
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Industrial Symbiosis in the Balkan-Mediterranean Region: The Case of Solid Waste
Angelis-Dimakis, A., Arampatzis, G., Alexopoulos, A., Vyrkou, A., Pantazopoulos, A. & Angelis, V., 1 Jan 2023, In: Environments. 10, 1, 21 p., 1.Research output: Contribution to journal › Article › peer-review
Open Access -
Structural dynamics of Schottky and Frenkel defects in CeO2: a density-functional theory study
Smith, T., Moxon, S., Tse, J. S., Skelton, J. M., Cooke, D. J., Gillie, L. J., Da silva, E. L., Harker, R. M., Storr, M. T., Parker, S. C. & Molinari, M., 1 Apr 2023, In: Journal of Physics: Energy. 5, 2, 17 p., 025004.Research output: Contribution to journal › Article › peer-review
Open Access -
2,2,4,6-Tetraaryl-2H-benzo[h]chromenes: The influence of electronic communication between aryl substituents on their photochromism
Aiken, S., Armitage, G. K., de Azevedo, O. D. C. C., Crossley, D. L., Dobson, R., Gabbutt, C. D., Heron, B. M., Jacquemin, D., Rice, C. R. & Soltowska, N., 1 Mar 2022, In: Dyes and Pigments. 199, 24 p., 110036.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Citation (Scopus)
Activities
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Modelling the evolution of oxide nanoparticles in the presence adsorbed molecules
Marco Molinari (Speaker)
6 Feb 2023Activity: Talk or presentation types › Invited talk
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A first-principles study of the impact of Frenkel and Schottky defects on the thermal properties of ceria
Thomas Smith (Speaker), Samuel Moxon (Contributor to Paper or Presentation), Joshua Tse (Contributor to Paper or Presentation), Jonathan Skelton (Contributor to Paper or Presentation), David Cooke (Contributor to Paper or Presentation), Lisa Gillie (Contributor to Paper or Presentation) & Marco Molinari (Contributor to Paper or Presentation)
7 Sep 2022Activity: Talk or presentation types › Oral presentation
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Phosphate Adsorption on Cerium Oxide Surfaces
Khoa Ta (Speaker), Samuel Moxon (Contributor to Paper or Presentation), Roger Phillips (Contributor to Paper or Presentation), David Cooke (Contributor to Paper or Presentation) & Marco Molinari (Contributor to Paper or Presentation)
7 Sep 2022Activity: Talk or presentation types › Poster presentation
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 to support study of Rigidification of a Macrocyclic Tris-Catecholate Scaffold Leads to Electronic Localisation of its Mixed Valent Redox Product
Halcrow, M. A. (Creator), Greatorex, S. (Creator), Vincent, K. B. (Creator), Baldansuren, A. (Creator), McInnes, E. J. L. (Creator), Patmore, N. (Creator) & Sproules, S. (Creator), University of Leeds, 2019
DOI: 10.5518/557, http://archive.researchdata.leeds.ac.uk/494/
Dataset