Marco Molinari

Search results

• 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

• Data Supporting Defect segregation facilitates oxygen transport at fluorite UO2 grain boundaries

  Symington, A. R. (Creator), Molinari, M. (Creator), Brincat, N. (Creator), Williams, N. (Creator) & Parker, S. C. (Creator), Zenodo, 2019

  DOI: 10.1098/rsta.2019.0026, https://zenodo.org/record/3228371

  Dataset

• A novel approach for the prevention of ionizing radiation-induced bone loss using a designer multifunctional cerium oxide nanozyme

  Molinari, M. (Creator), Ta, K. (Contributor) & Moxon, S. (Contributor), Mendeley Data, 2023

  DOI: 10.17632/rg843pggxp.1, https://data.mendeley.com/datasets/rg843pggxp

  Dataset

• Data for 'Grain boundary segregation and phase separation in ceria-zirconia from atomistic simulation'

  Underwood, T. (Creator) & Molinari, M. (Contributor), Zenodo, 7 Oct 2023

  DOI: doi.org/10.5281/zenodo.8414910, https://zenodo.org/records/8414910

  Dataset

• Aging Mechanisms of Nanoceria and Pathways for Preserving Optimum Morphology

  Molinari, M. (Creator), Mendeley Data, 2023

  DOI: 10.17632/jdnkf84zj4.1, https://data.mendeley.com/datasets/jdnkf84zj4

  Dataset

• Controlling the {111}/{110} surface Ratio of Cuboidal Ceria Nanoparticles

  Molinari, M. (Creator), University of Huddersfield, 2019

  https://huddersfield.box.com/s/hwgks9sl2gngdqap4nv348blxuv5ifac

  Dataset

• Data for: Large-Scale DFT Simulations of Defects and Hydrogen Incorporation in PuO2

  Anwar, N. (Creator) & Molinari, M. (Contributor), Mendeley Data, 2024

  DOI: 10.17632/7v6gc7bz34.1, https://data.mendeley.com/datasets/7v6gc7bz34

  Dataset

• Data for: Composition-Dependent Morphologies of CeO2 Nanoparticles in the Presence of Co-Adsorbed H2O and CO2: A Density Functional Theory Study

  Molinari, M. (Creator), Mendeley Data, 2024

  DOI: 10.17632/9hd54s429t, https://data.mendeley.com/datasets/9hd54s429t

  Dataset

• Data Supporting The role of dopant segregation on the oxygen vacancy distribution and oxygen diffusion in CeO2 grain boundaries

  Symington, A. (Creator), Molinari, M. (Creator), Statham, J. (Creator), Wu, J. (Creator) & Parker, S. C. (Creator), Zenodo, 11 Jun 2019

  DOI: 10.5281/zenodo.3366185

  Dataset

• Data for: Composition-Dependent Morphology of Stoichiometric and Oxygen Deficient PuO2 Nanoparticles in the Presence of H2O and CO2: A Density-Functional Theory Study

  Molinari, M. (Creator), Mendeley Data, 2024

  DOI: https://doi.org/10.17632/9pkcvm48z3

  Dataset

• 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

• symmy596/SurfinPy: SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

  Tse, J. S. (Creator), Molinari, M. (Creator), Parker, S. C. (Creator) & Symington, A. (Creator), Zenodo, 2022

  DOI: 10.5281/zenodo.6250513, https://zenodo.org/record/6250513

  Dataset

• 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

• Data for: Towards modelling speciation and crystal morphology: the hydration of plutonium hydride surfaces

  Molinari, M. (Creator) & Smith, T. (Creator), Mendeley Data, 5 Feb 2025

  DOI: 10.17632/2wdg9xcczw.1, https://data.mendeley.com/datasets/2wdg9xcczw/1

  Dataset

• Data for: A Computational High Throughput Search of Symmetric Tilt Grain Boundaries in Cerium Oxide

  Molinari, M. (Creator) & Vigorito, S. (Creator), Mendeley Data, 31 Jan 2025

  DOI: 10.17632/6h393x8d22.1, https://data.mendeley.com/datasets/6h393x8d22/1

  Dataset

• Data for: Sorption of Arsenate on Cerium Oxide: A Simulated Infrared and Raman Spectroscopic Identification

  Molinari, M. (Creator) & Ta, K. (Creator), Mendeley Data, 20 Jan 2025

  DOI: 10.17632/rkbkbxcmj4.2, https://data.mendeley.com/datasets/rkbkbxcmj4/2

  Dataset

• Dataset for "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling"

  Azough, F. (Creator), Ekren, D. (Creator), Srivastava, D. (Creator), Parker, S. (Creator), Freer, R. (Creator), Kepaptsoglou, D. (Contributor), Baran, J. (Contributor), Molinari, M. (Contributor), Ramasse, Q. M. (Contributor) & Bath, U. O. (Contributor), University of Bath, 2017

  DOI: 10.15125/bath-00463, https://researchdata.bath.ac.uk/id/eprint/463

  Dataset

• Data for: Location of Artinite (Mg2CO3(OH)2·3H2O) within the MgO-CO2-H2O System using Ab initio Thermodynamics

  Molinari, M. (Creator), Mendeley Data, 2023

  DOI: 10.17632/s96szk84zb.1, https://data.mendeley.com/datasets/s96szk84zb

  Dataset

• Data for: Linear-Scaling Density Functional Theory (DFT) Simulations of Point, Frenkel and Schottky Defects in CeO2

  Anwar, N. (Creator), Skylaris, C. (Contributor), Molinari, M. (Contributor), Storr, M. (Contributor) & Harker, R. (Contributor), Mendeley Data, 2023

  DOI: 10.17632/mxvwntb5wy.1, https://data.mendeley.com/datasets/mxvwntb5wy

  Dataset

• Data for: Infrared and Raman Diagnostic Modelling of Phosphates Adsorption on Ceria Nanoparticles

  Molinari, M. (Creator), Mendeley Data, 29 Sep 2023

  DOI: https://doi.org/10.17632/mch46pddb4.1

  Dataset

• Data for: Effect of Acetate Ions and pH on the Morphology of Cerium Oxide Nanoparticles

  Molinari, M. (Creator), Mendeley Data, 2023

  DOI: https://doi.org/10.17632/9xkwp3s4nz.1

  Dataset

• Data for: A Neoteric Antibacterial Ceria-Silver Nanozyme for Abiotic Surfaces

  Molinari, M. (Creator), Mendeley Data, 2024

  https://doi.org/10.17632/9nkdtbhtjf

  Dataset

• Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximising Their Activity

  Molinari, M. (Creator), University of Huddersfield, 2019

  DOI: 10.34696/yqqc-xw77, https://huddersfield.box.com/s/lyvzmh0q2xnhfgm5cytxnum43gf7mtr6 and one more link, https://huddersfield.box.com/s/3ud0ikhrgowu4j6d1n6py1yfwwzlmqjd (show fewer)

  Dataset

• Data for "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures. A Computational Study"

  Parker, S. (Creator), Molinari, M. (Creator) & Yeandel, S. (Creator), University of Bath, 19 Jul 2018

  DOI: 10.15125/bath-00536

  Dataset

• Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide Dataset

  Symington, A. R. (Creator), Molinari, M. (Creator), Harker, R. M. (Creator), Storr, M. T. (Creator) & Parker, S. C. (Creator), Zenodo, 25 Sep 2020

  DOI: 10.5281/zenodo.4073025

  Dataset