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Publications:  Dr Devis di Tommaso

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.Computational Materials Science vol. 139, 191-201.
10.1016/j.commatsci.2017.07.024
http://qmro.qmul.ac.uk/xmlui/handle/123456789/25974
Jeong JY, Jang J, Patra A et al. (2017) . Is fast relaxation water really a free water?. International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz. Conference: 2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz)
10.1109/IRMMW-THz.2017.8066991
Mancardi G, Hernandez Tamargo CE, Di Tommaso D et al. (2017) . Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study.J. Mater. Chem. B
10.1039/C7TB01199G
http://qmro.qmul.ac.uk/xmlui/handle/123456789/25853
Prakash M, Lemaire T, Caruel M et al. (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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/22525
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.Crystals vol. 7, (2)
10.3390/cryst7020057
http://qmro.qmul.ac.uk/xmlui/handle/123456789/21662
Prakash M, Lemaire T, Di Tommaso D et al. (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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/19602
Tian KV, Mahmoud MZ, Cozza P et al. (2016) . Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study.Journal of Non-Crystalline Solids
10.1016/j.jnoncrysol.2016.06.027
http://qmro.qmul.ac.uk/xmlui/handle/123456789/14849
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.CrystEngComm vol. 18, (16) 2937-2948.
10.1039/c6ce00130k
http://qmro.qmul.ac.uk/xmlui/handle/123456789/11603
Tian T, Chass G, DI TOMMASO D (2015) . Simulations Reveal the Role of Composition into the Atomic-Level Flexibility of Bioactive Glass Ionomer Cements.Physical Chemistry Chemical Physics
10.1039/C5CP05650K
http://qmro.qmul.ac.uk/xmlui/handle/123456789/11656
Pham TT, Lemaire T, Capiez-Lernout E et al. (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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/11875
Di Tommaso D, 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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/11876
Di Tommaso D, Ruiz-Agudo E, de Leeuw NH et al. (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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/7509
Christie JK, Ainsworth RI, Di Tommaso D et al. (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 et al. (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, 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 et al. (2013) . Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials.Journal of Material Chemistry B vol. 1, 5054-5066.
10.1039/C3TB20662A
Ainsworth RI, Di Tommaso D, Christie JK et al. (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 et al. (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 et al. (2012) . Following the creation of active gold nanocatalysts from diphosphine molecular clusters.ACS Catalysis vol. 2, (6) 957-963.
10.1021/cs2006263
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.RSC Advances vol. 2, 4664-4674.
10.1039/c2ra00832g
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.Dalton Trans vol. 41, (6) 1867-1877.
10.1039/c1dt11244a
Ainsworth RI, Di Tommaso D, 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 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.Dalton Trans vol. 40, (2) 402-412.
10.1039/c0dt00820f
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.Phys Chem Chem Phys vol. 12, (41) 13804-13815.
10.1039/c0cp00175a
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).Crystal Growth and Design vol. 10, 4292-4302.
10.1021/cg100055p
Tang E, DI TOMMASO D, de Leeuw NH (2010) . An ab initio molecular dynamics study of bioactive phosphate glasses.Advanced Engineering Materials vol. 12, (7) B331-B338.
10.1002/adem.201080011
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.Cryst. Growth Des. vol. 10, 3022-3035.
10.1021/cg1000864
Di Tommaso D, de Leeuw NH (2010) . Modelling the nucleation of metal carbonates: The importance of the hydration shell in the monomer formation. GEOCHIMICA ET COSMOCHIMICA ACTA. vol. 74, A236-A236.
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.Phys Chem Chem Phys vol. 12, (4) 894-901.
10.1039/b915329b
DI TOMMASO D, 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 et al. (2009) . Conformational effects in photoelectron circular dichroism of alaninol.Chemphyschem vol. 10, (11) 1839-1846.
10.1002/cphc.200800862
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.J Chem Phys vol. 130, (23)
10.1063/1.3143952
Di Tommaso D, 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 et al. (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 et al. (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 et al. (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 et al. (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, 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
Di Tommaso D, Stener M, Fronzoni G et al. (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 et al. (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, 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 et al. (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 et al. (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
DI TOMMASO D, Catlow CRA, Hamad S et al.. Computer Modelling in Solid-State Chemistry.Turning Points in Solid-State, Materials and Surface Science, Editors: Harris, KDM, Royal Society of Chemistry
DI TOMMASO D. Correlating enantioselectivity with activation energies in the asymmetric hydrogenation of acetophenone catalysed by Noyori-type complexes.Catalysis Letters vol. 141, 1761-1766.
10.1007/s10562-011-0704-1
DI TOMMASO D. Effect of phosphonates on calcite solution reactions. Geochimica et Cosmochimica Acta. Conference: Goldschmidt (Knoxville, Tennesse) vol. 74,
DI TOMMASO D, de Leeuw NH. MeHCO3 + and MeCO3 (Me = Ca and Mg) species in aqueous solution: insights from quantum mechanical calculations. Geochimica et Cosmochimica Acta. Conference: Goldschmidt (Davos, Switzerland) vol. 73,
DI TOMMASO D, de Leeuw NH. Modelling the nucleation of metal carbonates from aqueous solution: the importance of the hydration shell in the monomer formation. Geochimica et Cosmochimica Acta. Conference: Goldschmidt (Knoxville, Tennesse) vol. 74,
Wolthers M, DI TOMMASO D, Du Z. Surface topography controls on calcite growth kinetics: from Molecular Dynamics simulations to macroscopic-scale modelling. Mineralogical Magazine. Editors: Mitchell, R, Conference: Goldschmidt (Florence) vol. 75,
DI TOMMASO D. The onset of calcium carbonate nucleation: a computational study. Geochimica et Cosmochimica Acta. Conference: Goldschmidt (Vancouver) vol. 72,
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