dr devis di tommaso
- Di Tommaso
- Dr Devis Di Tommaso
- Tel: +44 (0)20 7679 7465
- Ex: 30315
- Department of Chemistry
- 20 Gordon Street
- WC1H 0AJ
- RS Industrial Fellow
- Dept of Chemistry
- Faculty of Maths & Physical Sciences
Research SummaryRESEARCH INTERESTS
General research field
Computer modelling of materials using quantum chemistry (density functional theory and ab initio methods), first principles and classical molecular dynamics, and interatomic potential methods.
Current research topics
Computer simulation of nucleation and crystal growth of organic and inorganic materials from solution; Reactivity of metals in solution; Development of ab initio parameterised force fields for phosphate based materials and simulation of phosphate bioglasses.
Recent and previous research topics
Development of ab initio parameterised force fields for calcium oxalate based materials; Theoretical catalysis: iron and ruthenium homogeneous catalysts for the hydrogenation of ketones.
Molecular photoionization: circular dichroism of photoelectron angular distribution from chiral molecules; branching ratios deviations from statistical behaviour in core photoionization; development of methodologies to characterise and locate shape resonances in molecular photoionization.
- Molecular modelling and computational chemistry
Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface
The effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes
Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials
A density functional theory study of structural, mechanical and electronic properties of crystalline phosphorus pentoxide
Correlating Enantioselectivity with Activation Energies in the Asymmetric Hydrogenation of Acetophenone Catalysed by Noyori-Type Complexes
trans-Fe-II(H)(2)(diphosphine)(diamine) complexes as alternative catalysts for the asymmetric hydrogenation of ketones? A DFT study
Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations
First Principles Simulations of the Structural and Dynamical Properties of Hydrated Metal Ions Me2+ and Solvated Metal Carbonates (Me = Ca, Mg, and Sr)
2006PhDDoctor of PhilosophyUniversita degli Studi di Trieste
2002LAULaureaUniversita degli Studi di Trieste
2012-present: Royal Society Industry Fellow, Department of Chemistry, UCL
2010-2011: Postdoc, Department of Chemistry, UCL.
2007-2010: Marie-Curie Researcher, Department of Chemistry, UCL.
2006-2007: Postdoctoral, The Royal Institution of Great Britain.
2002: Research Assistant, University of Trieste (Italy).
2006: PhD, Theoretical Chemistry, University of Trieste. Thesis: “Application and development of the linear combination of atomic orbital B-spline density functional theory method for the molecular electronic continuum”. Supervisor: Prof. P. Decleva.
2002: Laurea Magistrale, Chemistry, full marks and honours. University of Trieste.
- Crystal nucleation
- Molecular dynamics
- Molecular simulations
- Quantum chemistry
- Theoretical catalysis
- prof peter coveney