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Publications:  Dr Devis di Tommaso

GAINES E, DI TOMMASO D(2018). Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study. Pharmaceutics vol. 10, (1) 12-12.
10.3390/pharmaceutics10010012
http://qmro.qmul.ac.uk/xmlui/handle/123456789/32405
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
http://qmro.qmul.ac.uk/xmlui/handle/123456789/31364
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
Tian KV, Chass G, Di Tommaso D (2017). Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 253,
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 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. Catalysis Letters vol. 141, (12) 1761-1766.
10.1007/s10562-011-0704-1
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 (2009). MeHCO3+ and MeCO3 (Me = Ca and Mg) species in aqueous solution: Insights from quantum mechanical calculations. GEOCHIMICA ET COSMOCHIMICA ACTA. vol. 73, A294-A294.
Di Tommaso D, de Leeuw N (2008). The onset of calcium carbonate nucleation: A computational study. GEOCHIMICA ET COSMOCHIMICA ACTA. vol. 72, A219-A219.
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
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