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Dr Devis Di Tommaso

Lecturer in Computational Chemistry

Department School of Biological and Chemical Sciences
 Room 1.04, Joseph Priestley Building
Telephone +44 (0)20 7882 6226
Email d.ditommaso@qmul.ac.uk
Homepage http://www.sbcs.qmul.ac.uk/staff/devisditommaso.html

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).

Website: http://webspace.qmul.ac.uk/dditommaso/

Key Publications

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

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

2018

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

2017

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

2016

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

2015

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

2014

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

2013

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

2012

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

2011

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

2010

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

2009

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

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

2008

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

2007

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

2006

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

2005

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

2004

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

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