Skip to main content
School of Physical and Chemical Sciences

Dr Devis Di Tommaso


Senior Lecturer

Telephone: +44 (0)20 7882 6226
Room Number: Room 1.04, Joseph Priestley Building

Undergraduate Teaching

  • Essential Skills for Chemists (Tutorials) (CHE100)
  • Physical and Quantum Chemistry (CHE204B)
  • Computational Chemistry (CHE305U)


Research Interests:

I work in the field of computational chemistry, where I have both developed and applied computer modelling techniques (quantum chemistry, first principles and classical molecular dynamics, interatomic potential methods) to a wide range of problems in physical and materials chemistry.

These include:

  • Processes of crystal growth and nucleation
  • Parameterization of force fields
  • Amorphous materials
  • Catalysis
  • Molecular spectroscopy
  • Photoionization

My current research interests are described in brief below:

(1) The role of solution chemistry in controlling the polymorphism of organic crystals

Polymorphism (the ability of a molecule to crystallize in more than one form) is one of the major problems in the preparation of active pharmaceutical ingredients.

Polymorph control is usually achieved by changing the nature of the solvent or through the addition of additives, but this approach is, by and large, empirical, non-predictive, and still heavily dependent on trial and error.

We develop state-of-the-art computational chemistry techniques, based on quantum mechanical continuum solvation models, first principles and classical molecular dynamics, to simulate the processes of self-association, nucleation and growth of organic molecules from solution and at the liquid-solid interface.

Our aim is understand how the solution chemistry (nature of the solvent and type and concentration of solution additive) controls the process of polymorph selection during crystallization from solution. This project is funded through an Industry Fellowship from the Royal Society and is carried out in partnership with AstraZeneca.

(2) The effect of background electrolytes to the reactivity of minerals

The growth and dissolution of minerals can be significantly dependent on the specific type of background salt present in the solution. Because in both natural and engineering systems the solution from which crystals nucleates and growth is far from pure, but rich in electrolytes (ion-rich solutions such as sea water and pore water), it is of fundamental importance to understand the role of inorganic “impurities” in the precipitation of minerals.

We employ molecular dynamics simulations and quantum chemistry calculations to characterize the reactivity of metals in solution and of mineral-liquid interfaces, in order to determine how the processes of nucleation and crystal growth are affected by the nature and concentration of “inert” ions in solution.

This work is carried out in collaboration with Dr Christine Putnis and Prof Andrew Putnis (Munster), and Dr Encarnación Ruiz Agudo (Granada). Our aim is to develop theoretical models capable of predicting the effect of solution additives to the hydration properties of metals and the reactivity mineral surfaces.

(3) Refinement of macroscopic surface models using molecular dynamics simulations

Computer simulations can provide important atomistic details regarding the processes occurring at the mineral-water interface. The aim of this project is to “scale up” the molecular-level information that can be obtained from molecular dynamics simulations of mineral/water interfaces and develop surface complexation models capable of describing the reactivity of mineral surfaces from a macroscopic point of view. This project is in collaboration with Dr. Mariette Wolthers (UCL and Utrecht) and Prof. Nora de Leeuw (UCL).


Research Department


Browse a list of publications by Dr Devis Di Tommaso

    • Toroz D, Song F, Uddin A et al. (2022), A Database of Solution Additives Promoting Mg2+ Dehydration and the Onset of MgCO3 Nucleation $nameOfConference

    • Yamamoto M, Zhao Q, Goto S et al. (2022), Porous Nanographene Formation on γ-Alumina Nanoparticles via Transition-Metal-Free Methane Activation $nameOfConference

    • Wang X, Clegg SL, Di Tommaso D (2022), Bridging atomistic simulations and thermodynamic hydration models of aqueous electrolyte solutions $nameOfConference

    • Di Tommaso A, Betti A, Fontanelli G et al. (2021), A Multi-Stage model based on YOLOv3 for defect detection in PV panels based on IR and Visible Imaging by Unmanned Aerial Vehicle $nameOfConference

    • Wang X, Clegg SL, Di Tommaso D (2021), Bridging atomistic simulations and thermodynamic hydration models of aqueous electrolyte solutions $nameOfConference

    • Midgley SD, Di Tommaso D, Fleitmann D et al. (2021), Sulfate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics $nameOfConference

    • Sunahiro S, Nomura K, Goto S et al. (2021), Synthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide $nameOfConference

    • Li H, Gordeev G, Toroz D et al. (2021), Endohedral Filling Effects in Sorted and Polymer-Wrapped Single-Wall Carbon Nanotubes $nameOfConference

    • Toroz D, Song FV, Chass GA et al. (2021), New insights into the role of solution additive anions in Mg2+ dehydration: implications for mineral carbonation $nameOfConference

    • Cove H, Toroz D, Di Tommaso D (2020), The effect of the oxidation state of the metal center in metalloporphyrins on the electrocatalytic CO2-to-CO conversion: A density functional theory study $nameOfConference

    • Kim S, Wang X, Jang J et al. (2020), Hydrogen-Bond Structure and Low-Frequency Dynamics of Electrolyte Solutions: Hydration Numbers from ab Initio Water Reorientation Dynamics and Dielectric Relaxation Spectroscopy $nameOfConference

    • Wang X, Toroz D, Kim S et al. (2020), Density functional theory based molecular dynamics study of solution composition effects on the solvation shell of metal ions. $nameOfConference

    • Yamamoto M, Takahashi K, Ohwada M et al. (2020), Iron porphyrin-derived ordered carbonaceous frameworks $nameOfConference

    • Kim S, Jang J, Eom K et al. (2019), Hydration numbers from ab initio water reorientation dynamics 2019 44th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz)

    • Koskamp JA, Ruiz-Hernandez SE, Di Tommaso D et al. (2019), Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth $nameOfConference

    • Lozano A, Fernández-Martínez A, Ayora C et al. (2019), Solid and Aqueous Speciation of Yttrium in Passive Remediation Systems of Acid Mine Drainage $nameOfConference

    • Balevičius Jr V, Wei T, Di Tommaso D et al. (2019), The full dynamics of energy relaxation in large organic molecules: from photo-excitation to solvent heating $nameOfConference

    • Honório T, Lemaire T, Tommaso DD et al. (2019), Molecular modelling of the heat capacity and anisotropic thermal expansion of nanoporous hydroxyapatite $nameOfConference

    • Redivo L, Anastasiadi R-M, Pividori M et al. (2019), Prediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry. $nameOfConference

    • Zhang X, Alvarez-Lloret P, Chass GA et al. (2019), Interatomic potentials of mg ions in aqueous solutions: Structure and dehydration kinetics GMDM 2018

    • del Olmo L, DOMMETT M, Haga Oevreeide I et al. (2018), Water oxidation catalysed by quantum-sized BiVO4 $nameOfConference

    • Honorio T, Lemaire T, Di Tommaso D et al. (2018), Anomalous water and ion dynamics in hydroxyapatite mesopores $nameOfConference

    • Koishi A, Fernandez-Martinez A, Ruta B et al. (2018), Role of Impurities in the Kinetic Persistence of Amorphous Calcium Carbonate: A Nanoscopic Dynamics View $nameOfConference

    • GAINES E, DI TOMMASO D (2018), Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study $nameOfConference

    • Vo VS, Nguyen VH, Mahouche-Chergui S et al. (2017), From atomistic structure to thermodynamics and mechanical properties of epoxy/clay nanocomposites: Investigation by molecular dynamics simulations $nameOfConference

    • Jeong JY, Jang J, Patra A et al. (2017), Is fast relaxation water really a free water? 2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz)

    • Mancardi G, Hernandez Tamargo CE, Di Tommaso D et al. (2017), Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study $nameOfConference

    • Prakash M, Lemaire T, Caruel M et al. (2017), Anisotropic diffusion of water molecules in hydroxyapatite nanopores $nameOfConference

    • Di Tommaso D, Prakash M, Lemaire T et al. (2017), Molecular dynamics simulations of hydroxyapatite nanopores in contact with electrolyte solutions: The effect of nanoconfinement and solvated ions on the surface reactivity and the structural, dynamical, and vibrational properties of water $nameOfConference

    • Prakash M, Lemaire T, Di Tommaso D et al. (2017), Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach $nameOfConference

    • Tian KV, Mahmoud MZ, Cozza P et al. (2016), Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study $nameOfConference

    • Gaines E, Maisuria K, Di Tommaso D (2016), The role of solvent in the self-assembly of m-aminobenzoic acid: A density functional theory and molecular dynamics study $nameOfConference

    • Tian T, Chass G, DI TOMMASO D (2015), Simulations Reveal the Role of Composition into the Atomic-Level Flexibility of Bioactive Glass Ionomer Cements $nameOfConference

    • Pham TT, Lemaire T, Capiez-Lernout E et al. (2015), Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations $nameOfConference

    • Di Tommaso D, Watson KL (2014), Density functional theory study of the oligomerization of carboxylic acids. $nameOfConference

    • Di Tommaso D, Ruiz-Agudo E, de Leeuw NH et al. (2014), Modelling the effects of salt solutions on the hydration of calcium ions. $nameOfConference

    • Christie JK, Ainsworth RI, Di Tommaso D et al. (2013), Nanoscale chains control the solubility of phosphate glasses for biomedical applications. $nameOfConference

    • DI TOMMASO D (2013), The molecular self-association of carboxylic acids in different solvation environments: Testing the validity of the link hypothesis using a quantum mechanical continuum solvation approach $nameOfConference

    • Wolthers M, DI TOMMASO D, Du Z et al. (2013), Variations in calcite growth kinetics with surface topography: Molecular dynamics simulations and process-based growth kinetics modelling $nameOfConference

    • Haider S, Di Tommaso D, de Leeuw NH (2013), Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water. $nameOfConference

    • DI TOMMASO D, Ainsworth RI, Tang E et al. (2013), Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials $nameOfConference

    • Ainsworth RI, Di Tommaso D, Christie JK et al. (2012), Polarizable force field development and molecular dynamics study of phosphate-based glasses. $nameOfConference

    • Wolthers M, Di Tommaso D, Du Z et al. (2012), Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface. $nameOfConference

    • Kilmartin J, Sarip R, Grau-Crespo R et al. (2012), Following the creation of active gold nanocatalysts from diphosphine molecular clusters $nameOfConference

    • DI TOMMASO D, Ruiz-Hernandez S, Du Z et al. (2012), Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials $nameOfConference

    • Chen H-YT, Di Tommaso D, Hogarth G et al. (2012), The effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes. $nameOfConference

    • Ainsworth RI, Di Tommaso D, de Leeuw NH (2011), A density functional theory study of structural, mechanical and electronic properties of crystalline phosphorus pentoxide. $nameOfConference

    • Chen HYT, Di Tommaso D, Hogarth G et al. (2011), Correlating enantioselectivity with activation energies in the asymmetric hydrogenation of acetophenone catalysed by noyori-type complexes $nameOfConference

    • Chen H-YT, Di Tommaso D, Hogarth G et al. (2011), trans-Fe(II)(H)2(diphosphine)(diamine) complexes as alternative catalysts for the asymmetric hydrogenation of ketones? A DFT study. $nameOfConference

    • Tang E, Di Tommaso D, de Leeuw NH (2010), Accuracy of the microsolvation-continuum approach in computing the pK(a) and the free energies of formation of phosphate species in aqueous solution. $nameOfConference

    • DI TOMMASO D, de Leeuw NH (2010), First principles simulations of the structural and dynamical properties of hydrated metal ions Me2+ and solvated metal carbonates (Me = Ca, Mg and Sr) $nameOfConference

    • Tang E, DI TOMMASO D, de Leeuw NH (2010), An ab initio molecular dynamics study of bioactive phosphate glasses $nameOfConference

    • Ruiz-Agudo E, DI TOMMASO D, Putnis CV et al. (2010), Interactions between organophosphonate-bearing solutions and {1014} calcite surfaces. An Atomic Force Microscopy and First-Principles Molecular Dynamics Study. $nameOfConference

    • Di Tommaso D, de Leeuw NH (2010), Modelling the nucleation of metal carbonates: The importance of the hydration shell in the monomer formation $nameOfConference

    • Di Tommaso D, de Leeuw NH (2010), Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations. $nameOfConference

    • DI TOMMASO D, de Leeuw NH (2009), Theoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions $nameOfConference

    • Turchini S, Catone D, Contini G et al. (2009), Conformational effects in photoelectron circular dichroism of alaninol. $nameOfConference

    • Catlow CRA, Hamad S, di Tommaso D et al. (2009), ChemInform Abstract: Computer Modelling in Solid‐State Chemistry $nameOfConference

    • Tang E, Di Tommaso D, de Leeuw NH (2009), Hydrogen transfer and hydration properties of H(n)PO4(3-n) (n=0-3) in water studied by first principles molecular dynamics simulations. $nameOfConference

    • Di Tommaso D, de Leeuw NH (2009), MeHCO3+ and MeCO3 (Me = Ca and Mg) species in aqueous solution: Insights from quantum mechanical calculations $nameOfConference

    • Di Tommaso D, de Leeuw N (2008), The onset of calcium carbonate nucleation: A computational study $nameOfConference

    • Di Tommaso D, de Leeuw NH (2008), The onset of calcium carbonate nucleation: a density functional theory molecular dynamics and hybrid microsolvation/continuum study. $nameOfConference

    • Di Tommaso D, French SA, Zanotti-Gerosa A et al. (2008), Computational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts. $nameOfConference

    • Wu X, Liu J, Di Tommaso D et al. (2008), A multilateral mechanistic study into asymmetric transfer hydrogenation in water. $nameOfConference

    • Catone D, Turchini S, Contini G et al. (2007), 2-amino-1-propanol versus 1-amino-2-propanol: valence band and C 1s core-level photoelectron spectra. $nameOfConference

    • French SA, Di Tommaso D, Zanotti-Gerosa A et al. (2007), New insights into the enantioselectivity in the hydrogenation of prochiral ketones. $nameOfConference

    • DI TOMMASO D, French SA, Catlow CRA (2007), The H2-hydrogenation of ketones catalysed by ruthenium(II) complexes. A density functional theory study $nameOfConference

    • Catlow CRA, Hamad S, Di Tommaso D et al. (2007), Chapter 11 $nameOfConference

    • Di Tommaso D, Stener M, Fronzoni G et al. (2006), Conformational effects on circular dichroism in the photoelectron angular distribution. $nameOfConference

    • Stener M, Di Tommaso D, Fronzoni G et al. (2006), Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers. $nameOfConference

    • Di Tommaso D, Decleva P (2005), Branching ratio deviations from statistical behavior in core photoionization. $nameOfConference

    • Giardini A, Catone D, Stranges S et al. (2005), Angle-resolved photoelectron spectroscopy of randomly oriented 3-hydroxytetrahydrofuran enantiomers. $nameOfConference

    • Stener M, Fronzoni G, DI TOMMASO D et al. (2004), Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane $nameOfConference

Back to top