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Last updated 5th June 2026
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.
Research Expertise and Interests
- Computational modelling
- Properties of minerals and oxide materials
- Surface adsorption and reactivity
- Transport of gasses
- Nanoparticle morphology, aggregation and reactivity
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):
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SDG 3 Good Health and Well-being -
SDG 6 Clean Water and Sanitation -
SDG 7 Affordable and Clean Energy -
SDG 9 Industry, Innovation, and Infrastructure -
SDG 12 Responsible Consumption and Production -
SDG 13 Climate Action
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- 1 Similar Profiles
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
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 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 -
Persistent, broad-spectrum antimicrobial activity of multi-metal surface phase-modified ceria nanozymes
Neal, C. J., Pugazhendhi, A. S., Shiffer, E. M., Fox, C. R., Kalyar, M. H. M., Kolanthai, E., Stan-Glowinska, K., Brown, D., Ta, K. M., Wojewoda-Budka, J., Sobczak, N., Molinari, M., Parks, G. D., Coathup, M. J. & Seal, S., 25 Jun 2026, In: Nanoscale. 18, 24, p. 12850-12863 14 p.Research output: Contribution to journal › Article › peer-review
Open Access -
The Catalytic Activity and Micro‐Mechanisms of Reducible Metal Oxide Nanozymes in Relation to Their Antibacterial Efficacy
Coathup, M. J., Pugazhendhi, A. S., Brown, D., Neal, C. J., Ta, K. M., Kolanthai, E., Dhungana, B., Schwartzman, J. D., Molinari, M. & Seal, S., 12 Jun 2026, In: Small. 22, 33, 55 p., e14882.Research output: Contribution to journal › Review article › peer-review
Open AccessFile
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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The impact of Hydrogen on the intermediate oxygen clusters and diffusion in Fluorite Structured UO2+x
Molinari, M. (Creator), University of Huddersfield, 2019
https://huddersfield.box.com/s/090jx75fvntzvy9ksuy0b45uys2uaqpm
Dataset
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Controlling the {111}/{110} surface Ratio of Cuboidal Ceria Nanoparticles
Molinari, M. (Creator), University of Huddersfield, 2019
https://huddersfield.box.com/s/hwgks9sl2gngdqap4nv348blxuv5ifac
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. (Invited 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, ...