Portrait of Dr Marco Molinari Dr Marco Molinari

m.molinari@hud.ac.uk | 01484 472973


Marco Molinari is a senior lecturer in physical and computational chemistry at the School of Applied Sciences. He is a full member of the EPSRC funded Materials Chemistry Consortium and of the Huddersfield High Performance Computing Research Group.

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.

Research and Scholarship

Computational modelling using potential and Density Functional Theory based techniques including energy minimization, molecular dynamics and Monte Carlo

Properties of minerals and oxide materials with focus on structure and stability of surfaces and interfaces

Surface adsorption and reactivity of carbon nanoparticles, organic molecules and metal cations

Transport of gasses in porous materials

Nanoparticle morphology, aggregation and reactivity

Publications and Other Research Outputs


Martins, D., Mir�o, J., G�ttlicher, J., Molinari, M., Steininger, R., Parker, S. and Gon�alves, M. (2018) ‘Combined EXAFS and ab initio study of copper complex geometries adsorbed on natural illiteApplied Clay Science , 152, pp. 73-82. ISSN 0169-1317

Liu, J., Zhu, R., Liang, X., Ma, L., Lin, X., Zhu, J., He, H., Parker, S. and Molinari, M. (2018) ‘Synergistic adsorption of Cd(II) with sulfate/phosphate on ferrihydrite: An in situ ATR-FTIR/2D-COS studyChemical Geology , 477, pp. 12-21. ISSN 1872-6836

Kepaptsoglou, D., Baran, J., Azough, F., Ekren, D., Srivastava, D., Molinari, M., Parker, S., Ramasse, Q. and Freer, R. (2018) ‘Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and ModelingInorganic Chemistry , 57 (1), pp. 45-55. ISSN 0020-1669


Azough, F., Jackson, S., Ekren, D., Freer, R., Molinari, M., Yeandel, S., Panchmatia, P., Parker, S., Hernandez Maldonado, D., Kepaptsoglou, D. and Ramasse, Q. (2017) ‘Concurrent La and A-site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3. Experimental and Computational EvidenceACS Applied Materials & Interfaces , 9 (48), pp. 41988-42000. ISSN 1944-8244

Baran, J., Eames, C., Takahashi, K., Molinari, M., Islam, M. and Parker, S. (2017) ‘Structural, Electronic, and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon InterfacesChemistry of Materials , 29 (17), pp. 7364-7370. ISSN 1520-5002

Molinari, M., Brincat, N., Allen, G. and Parker, S. (2017) ‘Structure and Properties of Some Layered U2O5 Phases: A Density Functional Theory StudyInorganic Chemistry , 56 (8), pp. 4468-4473. ISSN 0020-1669

Pesce, G., Fletcher, I., Grant, J., Molinari, M., Parker, S. and Ball, R. (2017) ‘Carbonation of Hydrous Materials at the Molecular Level: A Time of Flight-Secondary Ion Mass Spectrometry, Raman and Density Functional Theory StudyCrystal Growth and Design , 17 (3), pp. 1036-1044. ISSN 1528-7505


Tegner, B., Molinari, M., Andrew, K., Parker, S. and Kaltsoyannis, N. (2016) ‘Water Adsorption on AnO2 {111}, {110} and {100} Surfaces (An = U, Pu); A DFT+U StudyJournal of Physical Chemistry C . ISSN 19327447

Yeandel, S., Molinari, M. and Parker, S. (2016) ‘Nanostructuring perovskite oxides: The impact of SrTiO3 nanocubes 3D self-assembly on thermal conductivity.RSC Advances , 6, pp. 114069-114077. ISSN 2046-2069

Research Degree Supervision

  • Building Ceramic Mesomaterials for catalysis  
  • Actinide Oxides - Chemistry and Properties
  • Nanostructured Thermoelectric Oxides for Energy Generation
  • Construction Materials
  • Pollutants and Contaminants Remediation
  • Drug delivery
  • Nanozymes