Queen Mary, University of London

Devis Di Tommaso
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2017

50. From morphology to thermodynamics and mechanical properties of epoxy/clay nanocomposite: investigation by molecular dynamics simulations
V. Son Vo, V.-H. Nguyen, S. Mahouche-Chergui, B. Carbonnier, D. Di Tommaso, S. Naili
Computational Materials Science, 2017, 139, 191-201.

49. Detection of Posner's clusters during Calcium Phosphate Nucleation: a Molecular Dynamics study
G. Mancardi, C. E. Hernandez Tamargo, D. Di Tommaso, and N. H. de Leeuw. Journal of Materials Chemistry B, 2017, 5, 7274-7284.

48. Anisotropic Diffusion of Water Molecules in Hydroxyapatite Nanopores
M. Prakash, T. Lemaire, N. H. de Leeuw, M. Caruel, M. Lewerenz, D. Di Tommaso*, and S. Naili*. Physics and Chemistry of Minerals, 2017, 44, 509-519.

47. Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach
M. Prakash, T. Lemaire, D. Di Tommaso, N. H. de Leeuw, M. Caruel, M. Lewerenz, and S. Naili. Applied Surface Science, 2017, 418, 296-301.

46. 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 and dynamical properties of water
D. Di Tommaso*, M. Prakash, T. Lemaire, N. H. de Leeuw, M. Lewerenz, and S. Naili*. Crystals, 2017, 7, 57.

2016

45. Periodic vs. Molecular Cluster Approaches to Resolving Glass Structure and Properties: Anorthite a Case Study
K. V. Tian, M. Z. Mahmoud, P. Cozza, S. Licoccia, D.-C. Fang, D. Di Tommaso*, G. Chass*, G. N. Greaves. Journal of Non-Crystalline Solids, 2016, DOI: 10.1016/j.jnoncrysol.2016.06.027.

44. The role of solvent in the self-assembly of m-aminobenzoic acid: a density functional theory and molecular dynamics study
E. Gaines, K. Maisuria and D. Di Tommaso*. CrystEngComm, 2016, 18, 2937-2948.

43. Simulations reveal the role of composition into the predisposed flexibility of bioactive glass ionomer cements
K. V. Tian, G. Chass* and D. Di Tommaso*. Physical Chemistry Chemical Physics, 2016, 8, 837-845.

2015

42. Properties of water confined in hydroxy-apatite nanopores as derived from molecular dynamics
T. Tung Pham, T. Lemaire, E. Capiez-Lernout, M. Lewerenz, Q.-D. To, J. K. Christie, D. Di Tommaso, N. H. de Leeuw and Salah Naili. Theoretical Chemistry Accounts, 2015, 134, 59-73.

2014

41. Density functional theory study of the oligomerization of carboxylic acids
D. Di Tommaso* and K. L. Watson. Journal of Physical Chemistry A 2014, 118, 11098-11113.

40. Impact of trace metals on the water structure at the calcite surface
M. Wolthers, D. Di Tommaso and N. H. de Leeuw. EGU General Assembly Conference Abstracts 2014, 16, 16010

39. Modelling the effects of salt solutions on the hydration of calcium ions
D. Di Tommaso*, E. Ruiz-Agudo, N. H. de Leeuw, A. Putnis and C. V Putnis. Physical Chemistry Chemical Physics 2014, 16, 7772-7785

2013

38. Nanoscale chains control the solubility of phosphate glasses for biomedical applications
J. K. Christie, R. I. Ainsworth, D. Di Tommaso and N. H. de Leeuw. Journal of Physical Chemistry B 2013, 117, 10652-10657.

37. Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials
D. Di Tommaso*, R. I. Ainsworth, E. Tang, N. H. de Leeuw*. Journal of Material Chemistry B 2013, 1, 5054-5066.


36. 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
D. Di Tommaso*. CrystEngComm 2013, 15, 6564-6577.

35. Variations in calcite growth kinetics with surface topography: Molecular dynamics simulations and process-based growth kinetics modelling
M. Wolthers, D. Di Tommaso, Z. Du and N. H. de Leeuw. CrystEngComm 2013, 15, 5506-5514.

34. Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water
S. Haider, D. Di Tommaso* and N. H de Leeuw*. Physical Chemistry Chemical Physics 2013, 15, 4310-4319.

2012

33. Polarizable force field development and molecular dynamics study of phosphate-based glasses
R. I. Ainsworth, D. Di Tommaso, J. K. Christie and N. H. de Leeuw. Journal of Chemical Physics 2012, 137, 234502-234511.

32. Calcite surface reactivity: molecular dynamic simulations and macroscopic surface modelling of the structurally heterogeneous calcite-water interface
M. Wolthers, D. Di Tommaso, Z. Du and N. H. de Leeuw. Physical Chemistry Chemical Physics 2012, 14, 15145-15157.

31. Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials
D. Di Tommaso*, S. Ruiz-Hernandez, Z. Du and N. H. de Leeuw. RSC Advances 2012, 2, 4664-4674..

30. Following the creation of active gold nanocatalysts from diphosphine molecular clusters
J. Kilmartin, R. Sarip, R. Grau-Crespo, D. Di Tommaso, G. Hogarth, C. Prestipino and G. Sankar. ACS Catalysis 2012, 2, 957-963.

29. The effects of ligand variation on enantioselective hydrogenation catalysed by Ru(H)2(diphosphine)(diamine) complexes
H.-Y. Chen, D. Di Tommaso, G. Hogarth and C. R. A. Catlow. Dalton Transactions 2012, 41, 1867-1877.

2011

28. Density functional theory study of structural, mechanical and electronic properties of crystalline phosphorous pentoxide
R. I. Ainsworth, D. Di Tommaso and N. H. de Leeuw. Journal of Chemical Physics 2011, 135, 234513-234526.

27. Correlating enantioselectivity with activation energies in the asymmetric hydrogenation of acetophenone catalysed by Noyori-type complexes
H.-Y. Chen, D. Di Tommaso, G. Hogarth and C. R. A. Catlow. Catalysis Letters 2011, 141, 1761-1766.

26. trans-Fe(H)2(diphosphine)(diamine) complexes as alternative catalysts for the hydrogenation of ketones?
H.-Y. Chen, D. Di Tommaso, G. Hogarth and C. R. A. Catlow. Dalton Transactions 2011, 40, 402-412 (Hot Paper).

2010

25. Accuracy of microsolvation-continuum approaches in the calculation of pKa and free energy of formation of phosphates in aqueous solution
E. Tang, D. Di Tommaso* and N. H. de Leeuw*. Physical Chemistry Chemical Physics 2010, 12, 13804-13815.

24. First principles simulations of the structural and dynamical properties of hydrated metal ions Me2+ and solvated metal carbonates (Me = Ca, Mg and Sr)
D. Di Tommaso* and N. H. de Leeuw. Crystal Growth & Design 2010, 10, 4292-4302.

23. An ab initio molecular dynamics study of bioactive phosphate glasses
E. Tang, D. Di Tommaso* and N. H. de Leeuw*. Advanced Engineering Materials 2010, 12, B331-B338.

22. Interactions between organophosphonate-bearing solutions and {1014} calcite surfaces. An AFM and Car-Parrinello molecular dynamics study
E. Ruiz-Agudo, D. Di Tommaso, C. V. Putnis, N. H. de Leeuw and A. Putnis. Crystal Growth & Design 2010, 10, 3022–3035

21. Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations
D. Di Tommaso* and N. H. de Leeuw. Physical Chemistry Chemical Physics 2010, 12, 894-901.

20. Effect of phosphonates on calcite-solution reactions
E. Ruiz-Agudo, C. V. Putnis, D. Di Tommaso, N. H. de Leeuw and Andrew Putnis. Geochimica et Cosmochimica Acta 2010, 4, A891.

19. Modelling the nucleation of metal carbonates from aqueous solution: the importance of the hydration shell in the monomer formation
D. Di Tommaso* and N. H. de Leeuw. Geochimica et Cosmochimica Acta 2010, 74, A236.

2009

18. Theoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions
D. Di Tommaso* and N. H. de Leeuw. Geochimica et Cosmochimica Acta 2009, 73, 5394-5405.

17. Conformational effects in photoelectron circular dichroism of alaninol
S. Turchini, D. Catone, G. Contini, N. Zema, S. Irrera, M. Stener, D. Di Tommaso, P. Decleva, and T. Prosperi. ChemPhysChem 2009, 10, 1839-1846.

16. Hydrogen transfer and micro-hydration properties of HnPO43-n (n = 0-3) in water studied by first principles molecular dynamics simulations
E. Tang, D. Di Tommaso* and N. H. de Leeuw. Journal of Chemical Physics 2009, 130, 234502-234511.

15. MeHCO3+ and MeCO3 (Me = Ca and Mg) species in aqueous solution: insights from quantum mechanical calculations
D. Di Tommaso and N.H. de Leeuw*. Geochimica et Cosmochimica Acta 2009, 73, A294.

2008

14. A multilateral mechanistic study into asymmetric transfer hydrogenation in water
X. Wu, J. Liu, D. Di Tommaso, J. A. Iggo, C. R. A. Catlow and J. Xiao. Chemistry - A European Journal 2008, 14, 7699-7715.

13. The onset of calcium carbonate nucleation: a density functional theory molecular dynamics and hybrid microsolvation/continuum study
D. Di Tommaso* and N. H. de Leeuw. Journal of Physical Chemistry B 2008, 14, 7699-7715.

12. The onset of calcium carbonate nucleation: a density functional theory molecular dynamics and hybrid microsolvation/continuum study
D. Di Tommaso* and N. H. de Leeuw. Journal of Physical Chemistry B 2008, 112, 6965-6975.

11. Computational study of the factors controlling enantioselectivity in ruthenium(II) catalysts
Di Tommaso*, S. A. French, A. Zanotti-Gerosa, F. Hancock, E. J. Palin and C. R. A. Catlow. Inorganic Chemistry 2008, 47, 2674-2687.

10. The onset of calcium carbonate nucleation: a computational study
D. Di Tommaso* and N. H. de Leeuw. Geochimica et Cosmochimica Acta 2008, 72, A219.

2007

9. 2-amino-1-propanol vs 1-amino-2-propanol: valence band and C 1s core-level photoelectron spectra
D. Catone, S. Turchini, G. Contini, N. Zema, S. Irrera, T. Prosperi, M. Stener, D. Di Tommaso and P. Decleva. Journal of Chemical Physics 2007, 127, 144312-144322.

8. New insights into the enantioselectivity in the hydrogenation of prochiral ketones
S. A. French, D. Di Tommaso, A. Zanotti-Gerosa, F. Hancock and C. R. A. Catlow. Chemical Communications 2007, 2381-2383.

7. The H2-hydrogenation of ketones catalysed by ruthenium(II) complexes. A density functional theory study
D. Di Tommaso*, S. A. French, and C. R. A. Catlow. Journal of Molecular Structure: THEOCHEM 2007, 812, 39-49.

6. "Computer modelling in solid-state chemistry", C. R. A. Catlow, S. Hamad, D. Di Tommaso, A. A. Sokol ands S. M. Woodley. In Turning points in solid-state, materials and surface chemistry. A Book in Celebration of the Life and Work of Sir John Meurig Thomas, Ed. by K. D. M. Harris and P. P. Edwards, RSC Publishing, 2007, pp. 180-207.

2006

5. Conformational effects on the circular dichroism in the photoelectron angular distribution
D. Di Tommaso, M. Stener, G. Fronzoni and P. Decleva. ChemPhysChem 2006, 7, 924-934.

4. Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers
M. Stener, D. Di Tommaso, G. Fronzoni, P. Decleva and I. Powis. Journal of Chemical Physics 2006, 124, 24326-24336.

2005

3. Branching ratio deviations from statistical behaviour in core photoionization
D. Di Tommaso and P. Decleva. Journal of Chemical Physics 2005, 123, 64311-64323.

2. Angle resolved photoelectron spectroscopy of randomly oriented 3-hydroxytetrahydrofuran enantiomers
A. Giardini, D. Catone, S. Stranges, M. Satta, S. Piccirillo, S. Turchini, N. Zema, G. Contini, T. Prosperi, P. Decleva, D. Di Tommaso, G. Fronzoni, M. Stener, A. Filippi and M. Speranza. Journal of Chemical Physics 2005, 6, 1164-1168

2004

1. Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane
M. Stener, G. Fronzoni, D. Di Tommaso and P. Decleva. Journal of Chemical Physics 2004, 120, 3284-3297.



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