Structural, Molecular and Dynamic Modelling Centre

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 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

• 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

• 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 supporting: Sample volume effects in Optical Overhauser Dynamic Nuclear Polarization

  Cheney, D. (Creator) & Wedge, C. (Creator), Mendeley Data, 4 May 2022

  DOI: 10.17632/hsh8wp77gx.1

  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

• 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 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 "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

• Data to support study of Rigidification of a Macrocyclic Tris-Catecholate Scaffold Leads to Electronic Localisation of its Mixed Valent Redox Product

  Halcrow, M. A. (Creator), Greatorex, S. (Creator), Vincent, K. B. (Creator), Baldansuren, A. (Creator), McInnes, E. J. L. (Creator), Patmore, N. J. (Creator) & Sproules, S. (Creator), University of Leeds, 2019

  DOI: 10.5518/557

  Dataset