Marco Molinari

If you made any changes in Pure these will be visible here soon.

Personal profile


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 Expertise and Interests

  • Computational modelling 
  • Properties of minerals and oxide materials 
  • Surface adsorption and reactivity 
  • Transport of gasses 
  • Nanoparticle morphology, aggregation and reactivity

Fingerprint Fingerprint is based on mining the text of the person's scientific documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

Oxides Chemical Compounds
Cerium compounds Chemical Compounds
Adsorption Chemical Compounds
Density functional theory Chemical Compounds
Nanoparticles Chemical Compounds
Ions Chemical Compounds
Thermal conductivity Chemical Compounds
Water Chemical Compounds

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Projects 2017 2019

NanoCeO2: Design of CeO2 Nanostructures with Enhanced Catalytic Properties

Molinari, M.


Project: ResearchResearch Council

Computational Design and Engineering of Metal Oxide Nanozymes

Molinari, M.


Project: ResearchResearch Council

Research Output 2008 2018

  • 37 Article
  • 4 Conference contribution

Combined EXAFS and ab initio study of copper complex geometries adsorbed on natural illite

Martins, D. M. S., Mirão, J. P., Göttlicher, J., Molinari, M., Steininger, R., Parker, S. C. & Gonçalves, M. A. Feb 2018 In : Applied Clay Science. 152, p. 73-82 10 p.

Research output: Contribution to journalArticle


Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling

Kepaptsoglou, D., Baran, J. D., Azough, F., Ekren, D., Srivastava, D., Molinari, M., Parker, S. C., Ramasse, Q. M. & Freer, R. 2 Jan 2018 In : Inorganic Chemistry. 57, 1, p. 45-55 11 p.

Research output: Contribution to journalArticle

thermal conductivity
Seebeck effect
Thermal conductivity

Synergistic adsorption of Cd(II) with sulfate/phosphate on ferrihydrite: An in situ ATR-FTIR/2D-COS study

Liu, J., Zhu, R., Liang, X., Ma, L., Lin, X., Zhu, J., He, H., Parker, S. C. & Molinari, M. 20 Jan 2018 In : Chemical Geology. 477, p. 12-21 10 p.

Research output: Contribution to journalArticle

FTIR spectroscopy
1 Citations

Carbonation of Hydrous Materials at the Molecular Level: A Time of Flight-Secondary Ion Mass Spectrometry, Raman and Density Functional Theory Study

Pesce, G. L., Fletcher, I. W., Grant, J., Molinari, M., Parker, S. C. & Ball, R. J. 1 Mar 2017 In : Crystal Growth and Design. 17, 3, p. 1036-1044 9 p.

Research output: Contribution to journalArticle

Open Access
Secondary ion mass spectrometry
secondary ion mass spectrometry
Density functional theory
density functional theory

Concurrent La and A-Site Vacancy Doping Modulates the Thermoelectric Response to SrTiO3: Experimental and Computational Evidence

Azough, F., Jackson, S. S., Ekren, D., Freer, R., Molinari, M., Yeandel, S. R., Panchmatia, P., Parker, S. C., Maldonado, D. H., Kepaptsoglou, D. & Ramasse, Q. M. 6 Dec 2017 In : ACS Applied Materials and Interfaces. 9, 48, p. 41988-42000 13 p.

Research output: Contribution to journalArticle

Doping (additives)
Thermal conductivity
Substitution reactions
strontium titanium oxide