All Stories

  1. CO2-mineralization and carbonation reactor rig: Design and validation for in situ neutron scattering experiments—Engineering and lessons learned

    Article • Review of Scientific Instruments, September 2023, American Institute of Physics

    Dr Devis DI TOMMASO

  2. Hydrogen‐Bond Structure and Low‐Frequency Dynamics of Electrolyte Solutions: Hydration Numbers from ab Initio Water Reorientation Dynamics and Dielectric Relaxation Spectroscopy

    Article • ChemPhysChem, September 2020, Wiley

    Dr Devis DI TOMMASO

  3. Density Functional Theory Study of the Oligomerization of Carboxylic Acids

    Article • The Journal of Physical Chemistry A, November 2014, American Chemical Society (ACS)

    Dr Devis DI TOMMASO

  4. Modelling the effects of salt solutions on the hydration of calcium ions

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Devis DI TOMMASO

  5. Nanoscale Chains Control the Solubility of Phosphate Glasses for Biomedical Applications

    Article • The Journal of Physical Chemistry, September 2013, American Chemical Society (ACS)

    Dr Devis DI TOMMASO

  6. Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Devis DI TOMMASO

  7. The molecular self-association of carboxylic acids in solution: testing the validity of the link hypothesis using a quantum mechanical continuum solvation approach

    Article • CrystEngComm, January 2013, Royal Society of Chemistry

    Dr Devis DI TOMMASO

  8. The impact of surface roughness on calcite (chalk/lime mineral) growth rates

    Article • CrystEngComm, January 2013, Royal Society of Chemistry

    Dr Mariette Wolthers, Dr Devis DI TOMMASO

  9. Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials

    Article • Journal of Materials Chemistry B, January 2013, Royal Society of Chemistry

    Dr Devis DI TOMMASO

  10. Polarizable force field development and molecular dynamics study of phosphate-based glasses

    Article • The Journal of Chemical Physics, December 2012, American Institute of Physics

    Dr Devis DI TOMMASO

  11. Following the Creation of Active Gold Nanocatalysts from Phosphine-Stabilized Molecular Clusters

    Article • ACS Catalysis, April 2012, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo, Dr Devis DI TOMMASO

  12. The effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes

    Article • Dalton Transactions, January 2012, Royal Society of Chemistry

    Dr Devis DI TOMMASO

  13. Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials

    Article • RSC Advances, January 2012, Royal Society of Chemistry

    Dr Devis DI TOMMASO

  14. A density functional theory study of structural, mechanical and electronic properties of crystalline phosphorus pentoxide

    Article • The Journal of Chemical Physics, December 2011, American Institute of Physics

    Dr Devis DI TOMMASO

  15. Correlating Enantioselectivity with Activation Energies in the Asymmetric Hydrogenation of Acetophenone Catalysed by Noyori-Type Complexes

    Article • Catalysis Letters, October 2011, Springer Science + Business Media

    Dr Devis DI TOMMASO

  16. trans-FeII(H)2(diphosphine)(diamine) complexes as alternative catalysts for the asymmetric hydrogenation of ketones? A DFT study

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Dr Devis DI TOMMASO

  17. First Principles Simulations of the Structural and Dynamical Properties of Hydrated Metal Ions Me 2+ and Solvated Metal Carbonates (Me = Ca, Mg, and Sr)

    Article • Crystal Growth & Design, October 2010, American Chemical Society (ACS)

    Dr Devis DI TOMMASO

  18. An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses

    Article • Advanced Engineering Materials, July 2010, Wiley

    Dr Devis DI TOMMASO

  19. Interactions between Organophosphonate-Bearing Solutions and (101̅4) Calcite Surfaces: An Atomic Force Microscopy and First-Principles Molecular Dynamics Study

    Article • Crystal Growth & Design, July 2010, American Chemical Society (ACS)

    Dr Devis DI TOMMASO

  20. Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Devis DI TOMMASO

  21. Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Devis DI TOMMASO

  22. Theoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions

    Article • Geochimica et Cosmochimica Acta, September 2009, Elsevier

    Dr Devis DI TOMMASO

  23. Conformational Effects in Photoelectron Circular Dichroism of Alaninol

    Article • ChemPhysChem, August 2009, Wiley

    Dr Devis DI TOMMASO

  24. ChemInform Abstract: Computer Modelling in Solid‐State Chemistry

    Article • ChemInform, June 2009, Wiley

    Dr Scott M Woodley, Dr Devis DI TOMMASO

  25. Hydrogen transfer and hydration properties of HnPO43−n (n=0–3) in water studied by first principles molecular dynamics simulations

    Article • The Journal of Chemical Physics, June 2009, American Institute of Physics

    Dr Devis DI TOMMASO

  26. A Multilateral Mechanistic Study into Asymmetric Transfer Hydrogenation in Water

    Article • Chemistry - A European Journal, August 2008, Wiley

    Dr Devis DI TOMMASO

  27. The Onset of Calcium Carbonate Nucleation: A Density Functional Theory Molecular Dynamics and Hybrid Microsolvation/Continuum Study

    Article • The Journal of Physical Chemistry, June 2008, American Chemical Society (ACS)

    Dr Devis DI TOMMASO

  28. Computational Study of the Factors Controlling Enantioselectivity in Ruthenium(II) Hydrogenation Catalysts

    Article • Inorganic Chemistry, April 2008, American Chemical Society (ACS)

    Dr Devis DI TOMMASO

  29. Computer Modelling in Solid-State Chemistry

    Article • November 2007, Royal Society of Chemistry

    Dr Scott M Woodley, Dr Devis DI TOMMASO

  30. The H2-hydrogenation of ketones catalysed by ruthenium(II) complexes: A density functional theory study

    Article • Journal of Molecular Structure THEOCHEM, June 2007, Elsevier

    Dr Devis DI TOMMASO

  31. New insights into the enantioselectivity in the hydrogenation of prochiral ketones

    Article • Chemical Communications, January 2007, Royal Society of Chemistry

    Dr Devis DI TOMMASO

  32. Conformational Effects on Circular Dichroism in the Photoelectron Angular Distribution

    Article • ChemPhysChem, April 2006, Wiley

    Dr Devis DI TOMMASO

  33. Branching ratio deviations from statistical behavior in core photoionization

    Article • The Journal of Chemical Physics, August 2005, American Institute of Physics

    Dr Devis DI TOMMASO

  34. Angle-Resolved Photoelectron Spectroscopy of Randomly Oriented 3-Hydroxytetrahydrofuran Enantiomers

    Article • ChemPhysChem, June 2005, Wiley

    Dr Devis DI TOMMASO