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Last updated 20th August 2025
Biography
Marco Molinari is Reader in Computational Chemistry and Materials Science at the School of Applied Sciences. He serves as a member of the committee of the EPSRC-funded Materials Chemistry Consortium and of the RSC local section Huddersfield.
He carried out his undergraduate studies at the University of Pavia (Italy, 2006) before taking his PhD in computational chemistry (2009) as a collaboration between the Universality of Pavia and Bath (UK). He started his EPSRC funded postdoctoral research in computational chemistry in the group of Stephen Parker at the University of Bath, working on surface science, materials science and computational chemistry.
His current research applies computational techniques to energy and enviromental materials, their surfaces and interfaces.
Expertise related to 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. This person’s work contributes towards the following SDG(s):
Research Expertise and Interests
- Computational modelling
- Properties of minerals and oxide materials
- Surface adsorption and reactivity
- Transport of gasses
- Nanoparticle morphology, aggregation and reactivity
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Collaborations and top research areas from the last five years
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Projects
- 2 Finished
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Computational Design and Engineering of Metal Oxide Nanozymes
Molinari, M. (PI)
1/01/18 → 30/04/19
Project: Research
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NanoCeO2: Design of CeO2 Nanostructures with Enhanced Catalytic Properties
Molinari, M. (PI)
1/06/17 → 31/08/17
Project: Research
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A computational high throughput search of symmetric tilt grain boundaries in cerium oxide
Vigorito, S., Statham, J. M., Tse, J. S., Symington, A. R., Underwood, T. L., Watson, G., Möbus, G., Parker, S. C., Gillie, L. J., Cooke, D. J. & Molinari, M., 1 May 2025, In: Acta Materialia. 289, 15 p., 120719.Research output: Contribution to journal › Article › peer-review
Open Access -
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, , 10 Sept 2025, (E-pub ahead of print) In: Advanced Materials. 23 p., e08168.Research output: Contribution to journal › Article › peer-review
Open Access -
Effect of strain on the adsorption of carboxylic acids on the surfaces of cerium oxide
Munir, S., Neal, C. J., Gillie, L. J., Cooke, D. J., Seal, S. & Molinari, M., 1 Nov 2025, In: Surfaces and Interfaces. 76, 16 p., 107836.Research output: Contribution to journal › Article › peer-review
Open Access -
Modelling hydrogen peroxide adsorption on cerium dioxide: the effect of surface strain
Munir, S., Smith, T., Ta, K. M., Gillie, L. J., Cooke, D. J. & Molinari, M., 7 Sept 2025, In: Catalysis Science and Technology. 15, 17, p. 5150-5166 17 p.Research output: Contribution to journal › Article › peer-review
Open Access2 Citations (Scopus) -
Modelling phosphate and arsenate adsorption on cerium dioxide: A density functional theory study
Ta, K. M., Symington, A. R., Flitcroft, J. M., Gillie, L. J., Cooke, D. J., Zhu, R., Gonçalves, M. A., Parker, S. C. & Molinari, M., 1 Nov 2025, In: Applied Surface Science. 708, 11 p., 163619.Research output: Contribution to journal › Article › peer-review
Open Access2 Citations (Scopus)
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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symmy596/SurfinPy: SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases
Tse, J. (Creator), Molinari, M. (Creator), Parker, S. C. (Creator) & Symington, A. (Creator), Zenodo, 2022
DOI: 10.5281/zenodo.6250513, https://zenodo.org/record/6250513
Dataset
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Data for: Infrared and Raman Diagnostic Modelling of Phosphates Adsorption on Ceria Nanoparticles
Molinari, M. (Creator), Mendeley Data, 29 Sept 2023
Dataset
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Data for: A Neoteric Antibacterial Ceria-Silver Nanozyme for Abiotic Surfaces
Molinari, M. (Creator), Mendeley Data, 2024
https://doi.org/10.17632/9nkdtbhtjf
Dataset
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Data for: Strain Effects on the Adsorption of Water on Cerium Dioxide Surfaces and Nanoparticles: A Modelling Outlook
Molinari, M. (Creator) & Munir, S. (Creator), Mendeley Data, 2024
https://doi.org/10.17632/3hwx68h2ny
Dataset
Activities
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Low Carbon Technology and Green Development
Allport, J. (Participant), Javanbakht, G. (Participant), Zhang, X. (Participant), Fadlallah, S. (Participant), Molinari, M. (Participant), Du, C. (Participant), Parsa, S. (Participant) & McLean, K. (Participant)
17 Jul 2025 → 18 Jul 2025Activity: Participating in or organising an event types › Participating in a conference, workshop, ...
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Modelling Nuclear Materials
Molinari, M. (Speaker)
26 Mar 2025Activity: Talk or presentation types › Invited talk
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Collaborative Computational Project 5 (External organisation)
Molinari, M. (Member)
1 Feb 2025 → 31 Jan 2028Activity: Membership types › Membership of committee
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Ab Initio and Classical Atomistic Modelling: from Biomedical to Energy Materials
Molinari, M. (Speaker)
19 Jul 2024Activity: Talk or presentation types › Oral presentation
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UK's HEC Materials Chemistry Consortium 7th Conference
Molinari, M. (Chair)
5 Jul 2024Activity: Participating in or organising an event types › Participating in a conference, workshop, ...