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Materials Research Institute


Dr Devis Di Tommaso

Devis Di Tommaso

Lecturer in Computational Chemistry

School of Biological and Chemical Sciences
Room 1.04, Joseph Priestley Building
+44 (0)20 7882 6226


Research Interests

Dr Di Tommaso works in the field of computational chemistry, where he has 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

His 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).


Publications of specific relevance to Materials Research



  • Midgley SD, Di Tommaso D, Fleitmann D and Grau-Crespo R (2021). Sulfate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics. Acs Earth and Space Chemistry  10.1021/acsearthspacechem.1c00131
  • Sunahiro S, Nomura K, Goto S, Kanamaru K, Tang R, Yamamoto M, Yoshii T, N. Kondo J, Zhao Q, Ghulam Nabi A, Crespo-Otero R, Di Tommaso D, Kyotani T and Nishihara H (2021). Synthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide. Royal Society of Chemistry  Journal of Materials Chemistry A  10.1039/d1ta02326h
  • Li H, Gordeev G, Toroz D, Di Tommaso D, Reich S and Flavel BS (2021). Endohedral Filling Effects in Sorted and Polymer-Wrapped Single-Wall Carbon Nanotubes. Journal of Physical Chemistry C  vol. 125, (13) 7476-7487. 10.1021/acs.jpcc.1c01390
  • Toroz D, Song FV, Chass GA and Di Tommaso D (2021). New insights into the role of solution additive anions in Mg2+ dehydration: implications for mineral carbonation. Crystengcomm  10.1039/d1ce00052g


  • Cove H, Toroz D and 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. Elsevier  Molecular Catalysis  vol. 498, 10.1016/j.mcat.2020.111248
  • Kim S, Wang X, Jang J, Eom K, Clegg SL, Park GS and Di Tommaso D (2020). Hydrogen-Bond Structure and Low-Frequency Dynamics of Electrolyte Solutions: Hydration Numbers from ab Initio Water Reorientation Dynamics and Dielectric Relaxation Spectroscopy. Chemphyschem  vol. 21, (20) 2334-2346. 10.1002/cphc.202000498
  • Wang X, Toroz D, Kim S, Clegg SL, Park G-S and Di Tommaso D (2020). Density functional theory based molecular dynamics study of solution composition effects on the solvation shell of metal ions. Royal Society of Chemistry  Physical Chemistry Chemical Physics  vol. 22, (28) 16301-16313. 10.1039/d0cp01957g
  • Yamamoto M, Takahashi K, Ohwada M, Wu Y, Iwase K, Hayasaka Y, Konaka H, Cove H, Di Tommaso D, Kamiya K, Maruyama J, Tani F and Nishihara H (2020). Iron porphyrin-derived ordered carbonaceous frameworks. Elsevier  Catalysis Today  10.1016/j.cattod.2020.07.003


  • Koskamp JA, Ruiz-Hernandez SE, Di Tommaso D, Elena AM, De Leeuw NH and Wolthers M (2019). Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth. American Chemical Society  The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, A  10.1021/acs.jpcc.9b06403
  • Lozano A, Fernández-Martínez A, Ayora C, Di Tommaso D, Poulain A, Rovezzi M and Marini C (2019). Solid and Aqueous Speciation of Yttrium in Passive Remediation Systems of Acid Mine Drainage. Environmental Science and Technology  vol. 53, (19) 11153-11161. 10.1021/acs.est.9b01795
  • Balevi¿ius Jr V, Wei T, Di Tommaso D, Abramavicius D, Hauer J, Polívka T and Duffy CDP (2019). The full dynamics of energy relaxation in large organic molecules: from photo-excitation to solvent heating. Royal Society of Chemistry (Rsc)  Chemical Science  10.1039/c9sc00410f
  • Honório T, Lemaire T, Tommaso DD and Naili S (2019). Molecular modelling of the heat capacity and anisotropic thermal expansion of nanoporous hydroxyapatite. Elsevier Bv  Materialia  vol. 5, 100251-100251. 10.1016/j.mtla.2019.100251
  • Redivo L, Anastasiadi R-M, Pividori M, Berti F, Peressi M, Di Tommaso D and Resmini M (2019). Prediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry. Phys Chem Chem Phys  10.1039/c8cp05647a


  • del Olmo L, DOMMETT M, Haga Oevreeide I, Walsh A, DI TOMMASO D and CRESPO OTERO R (2018). Water oxidation catalysed by quantum-sized BiVO4. Royal Society of Chemistry  Journal of Materials Chemistry A  (48) 10.1039/C8TA08015A
  • Honorio T, Lemaire T, Di Tommaso D and Naili S (2018). Anomalous water and ion dynamics in hydroxyapatite mesopores. Computational Materials Science  vol. 156, 26-34. 10.1016/j.commatsci.2018.08.060
  • Koishi A, Fernandez-Martinez A, Ruta B, Jimenez-Ruiz M, Poloni R, Di Tommaso D, Zontone F, Waychunas GA and Montes-Hernandez G (2018). Role of Impurities in the Kinetic Persistence of Amorphous Calcium Carbonate: A Nanoscopic Dynamics View. Journal of Physical Chemistry C  vol. 122, (29) 16983-16991. 10.1021/acs.jpcc.8b05189
  • GAINES E and DI TOMMASO D (2018). Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study. Mdpi Ag  Pharmaceutics  vol. 10, (1) 12-12. 10.3390/pharmaceutics10010012


  • Vo VS, Nguyen VH, Mahouche-Chergui S, Carbonnier B, Di Tommaso D and Naili S (2017). From atomistic structure to thermodynamics and mechanical properties of epoxy/clay nanocomposites: Investigation by molecular dynamics simulations. Computational Materials Science  vol. 139, 191-201. 10.1016/j.commatsci.2017.07.024
  • Mancardi G, Hernandez Tamargo CE, Di Tommaso D and de Leeuw NH (2017). Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study. J. Mater. Chem. B  10.1039/C7TB01199G
  • Prakash M, Lemaire T, Caruel M, Lewerenz M, de Leeuw NH, Di Tommaso D and Naili S (2017). Anisotropic diffusion of water molecules in hydroxyapatite nanopores. Physics and Chemistry of Minerals  vol. 44, (7) 509-519. 10.1007/s00269-017-0878-1
  • Di Tommaso D, Prakash M, Lemaire T, Lewerenz M, De Leeuw NH and Naili S (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. Crystals  vol. 7, (2) 10.3390/cryst7020057
  • Prakash M, Lemaire T, Di Tommaso D, de Leeuw N, Lewerenz M, Caruel M and Naili S (2017). Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach. Applied Surface Science  10.1016/j.apsusc.2017.02.029


  • Tian KV, Mahmoud MZ, Cozza P, Licoccia S, Fang D-C, Di Tommaso D, Chass GA and Greaves GN (2016). Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study. Elsevier  Journal of Non-Crystalline Solids  10.1016/j.jnoncrysol.2016.06.027
  • Gaines E, Maisuria K and Di Tommaso D (2016). The role of solvent in the self-assembly of m-aminobenzoic acid: A density functional theory and molecular dynamics study. Crystengcomm  vol. 18, (16) 2937-2948. 10.1039/c6ce00130k


  • Tian T, Chass G and DI TOMMASO D (2015). Simulations Reveal the Role of Composition into the Atomic-Level Flexibility of Bioactive Glass Ionomer Cements. Royal Society of Chemistry  Physical Chemistry Chemical Physics  10.1039/C5CP05650K
  • Pham TT, Lemaire T, Capiez-Lernout E, Lewerenz M, To QD, Christie JK, Di Tommaso D, de Leeuw NH and Naili S (2015). Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations. Theoretical Chemistry Accounts  vol. 134, (5) 10.1007/s00214-015-1653-3


  • Di Tommaso D and Watson KL (2014). Density functional theory study of the oligomerization of carboxylic acids. J Phys Chem A  vol. 118, (46) 11098-11113. 10.1021/jp509100u
  • Di Tommaso D, Ruiz-Agudo E, de Leeuw NH, Putnis A and Putnis CV (2014). Modelling the effects of salt solutions on the hydration of calcium ions. Phys Chem Chem Phys  vol. 16, (17) 7772-7785. 10.1039/c3cp54923b


  • Christie JK, Ainsworth RI, Di Tommaso D and de Leeuw NH (2013). Nanoscale chains control the solubility of phosphate glasses for biomedical applications. J Phys Chem B  vol. 117, (36) 10652-10657. 10.1021/jp4058115
  • 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. Crystengcomm  vol. 15, 6564-6577. 10.1039/C3CE40539G
  • Wolthers M, DI TOMMASO D, Du Z and de Leeuw NH (2013). Variations in calcite growth kinetics with surface topography: Molecular dynamics simulations and process-based growth kinetics modelling. Crystengcomm  vol. 15, 5506-5514. 10.1039/c3ce40249e
  • Haider S, Di Tommaso D and de Leeuw NH (2013). Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water. Phys Chem Chem Phys  vol. 15, (12) 4310-4319. 10.1039/c3cp43560a
  • DI TOMMASO D, Ainsworth RI, Tang E and de Leeuw NH (2013). Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials. Royal Society of Chemistry  Journal of Material Chemistry B  vol. 1, 5054-5066. 10.1039/C3TB20662A


  • Ainsworth RI, Di Tommaso D, Christie JK and de Leeuw NH (2012). Polarizable force field development and molecular dynamics study of phosphate-based glasses. J Chem Phys  vol. 137, (23) 10.1063/1.4770295
  • Wolthers M, Di Tommaso D, Du Z and de Leeuw NH (2012). Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface. Phys Chem Chem Phys  vol. 14, (43) 15145-15157. 10.1039/c2cp42290e
  • Kilmartin J, Sarip R, Grau-Crespo R, DI TOMMASO D, Hogarth G, Prestipino C and Sankar G (2012). Following the creation of active gold nanocatalysts from diphosphine molecular clusters. American Chemical Society  Acs Catalysis  vol. 2, (6) 957-963. 10.1021/cs2006263
  • DI TOMMASO D, Ruiz-Hernandez S, Du Z and de Leeuw NH (2012). Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials. Rsc Advances  vol. 2, 4664-4674. 10.1039/c2ra00832g
  • Chen H-YT, Di Tommaso D, Hogarth G and Catlow CRA (2012). The effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes. Dalton Trans  vol. 41, (6) 1867-1877. 10.1039/c1dt11244a


  • Ainsworth RI, Di Tommaso D and de Leeuw NH (2011). A density functional theory study of structural, mechanical and electronic properties of crystalline phosphorus pentoxide. J Chem Phys  vol. 135, (23) 10.1063/1.3666017
  • Chen HYT, Di Tommaso D, Hogarth G and Catlow CRA (2011). Correlating enantioselectivity with activation energies in the asymmetric hydrogenation of acetophenone catalysed by noyori-type complexes. Catalysis Letters  vol. 141, (12) 1761-1766. 10.1007/s10562-011-0704-1
  • Chen H-YT, Di Tommaso D, Hogarth G and Catlow CRA (2011). trans-Fe(II)(H)2(diphosphine)(diamine) complexes as alternative catalysts for the asymmetric hydrogenation of ketones? A DFT study. Dalton Trans  vol. 40, (2) 402-412. 10.1039/c0dt00820f


  • Tang E, Di Tommaso D and 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. Phys Chem Chem Phys  vol. 12, (41) 13804-13815. 10.1039/c0cp00175a
  • DI TOMMASO D and 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). Crystal Growth and Design  vol. 10, 4292-4302. 10.1021/cg100055p
  • Tang E, DI TOMMASO D and de Leeuw NH (2010). An ab initio molecular dynamics study of bioactive phosphate glasses. Wiley Online  Advanced Engineering Materials  vol. 12, (7) B331-B338. 10.1002/adem.201080011
  • Ruiz-Agudo E, DI TOMMASO D, Putnis CV, de Leeuw NH and Putnis A (2010). Interactions between organophosphonate-bearing solutions and {1014} calcite surfaces. An Atomic Force Microscopy and First-Principles Molecular Dynamics Study. Cryst. Growth Des.  vol. 10, 3022-3035. 10.1021/cg1000864
  • Di Tommaso D and de Leeuw NH (2010). Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations. Phys Chem Chem Phys  vol. 12, (4) 894-901. 10.1039/b915329b


  • DI TOMMASO D and de Leeuw NH (2009). Theoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions. Geochimica Et Cosmochimica Acta  vol. 73, 5394-5405. 10.1016/j.gca.2009.06.003
  • Turchini S, Catone D, Contini G, Zema N, Irrera S, Stener M, Di Tommaso D, Decleva P and Prosperi T (2009). Conformational effects in photoelectron circular dichroism of alaninol. Chemphyschem  vol. 10, (11) 1839-1846. 10.1002/cphc.200800862
  • Catlow CRA, Hamad S, di Tommaso D, Sokol AA and Woodley SM (2009). ChemInform Abstract: Computer Modelling in Solid‐State Chemistry. Cheminform  vol. 40, (29) 10.1002/chin.200929218
  • Tang E, Di Tommaso D and 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. J Chem Phys  vol. 130, (23) 10.1063/1.3143952


  • Di Tommaso D and de Leeuw NH (2008). The onset of calcium carbonate nucleation: a density functional theory molecular dynamics and hybrid microsolvation/continuum study. J Phys Chem B  vol. 112, (23) 6965-6975. 10.1021/jp801070b
  • Di Tommaso D, French SA, Zanotti-Gerosa A, Hancock F, Palin EJ and Catlow CRA (2008). Computational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts. Inorg Chem  vol. 47, (7) 2674-2687. 10.1021/ic701981v
  • Wu X, Liu J, Di Tommaso D, Iggo JA, Catlow CRA, Bacsa J and Xiao J (2008). A multilateral mechanistic study into asymmetric transfer hydrogenation in water. Chemistry  vol. 14, (25) 7699-7715. 10.1002/chem.200800559


  • Catone D, Turchini S, Contini G, Zema N, Irrera S, Prosperi T, Stener M, Di Tommaso D and Decleva P (2007). 2-amino-1-propanol versus 1-amino-2-propanol: valence band and C 1s core-level photoelectron spectra. J Chem Phys  vol. 127, (14) 10.1063/1.2798113
  • French SA, Di Tommaso D, Zanotti-Gerosa A, Hancock F and Catlow CRA (2007). New insights into the enantioselectivity in the hydrogenation of prochiral ketones. Chem Commun (Camb)  (23) 2381-2383. 10.1039/b616210j
  • DI TOMMASO D, French SA and Catlow CRA (2007). The H2-hydrogenation of ketones catalysed by ruthenium(II) complexes. A density functional theory study. Journal of Molecular Structure: Theochem  vol. 812, 39-49. 10.1016/j.theochem.2007.02.029
  • Catlow CRA, Hamad S, Di Tommaso D, Sokol AA and Woodley SM (2007). Chapter 11. Turning Points in Solid-State, Materials and Surface Science  10.1039/9781847558183-00180


  • Di Tommaso D, Stener M, Fronzoni G and Decleva P (2006). Conformational effects on circular dichroism in the photoelectron angular distribution. Chemphyschem  vol. 7, (4) 924-934. 10.1002/cphc.200500602
  • Stener M, Di Tommaso D, Fronzoni G, Decleva P and Powis I (2006). Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers. J Chem Phys  vol. 124, (2) 10.1063/1.2150438


  • Di Tommaso D and Decleva P (2005). Branching ratio deviations from statistical behavior in core photoionization. J Chem Phys  vol. 123, (6) 10.1063/1.1994852
  • Giardini A, Catone D, Stranges S, Satta M, Tacconi M, Piccirillo S, Turchini S, Zema N, Contini G, Prosperi T, Decleva P, Di Tommaso D, Fronzoni G, Stener M, Filippi A and Speranza M (2005). Angle-resolved photoelectron spectroscopy of randomly oriented 3-hydroxytetrahydrofuran enantiomers. Chemphyschem  vol. 6, (6) 1164-1168. 10.1002/cphc.200400483


  • Stener M, Fronzoni G, DI TOMMASO D and Decleva P (2004). Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane. Journal of Chemical Physics  vol. 120, 3284-3284. 10.1063/1.1640617