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Publications:  Dr Devis di Tommaso

Wang X, Toroz D, Kim S, Clegg SL, Park G-S, Di Tommaso D(2020). Density functional theory based molecular dynamics study of solution composition effects on the solvation shell of metal ions. Phys Chem Chem Phys
Koskamp JA, Ruiz-Hernandez SE, Di Tommaso D, Elena AM, De Leeuw NH, Wolthers M(2019). Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth. The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
Lozano A, Fernández-Martínez A, Ayora C, Di Tommaso D, Poulain A, Rovezzi M, 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.
Balevi¿ius Jr V, Wei T, Di Tommaso D, Abramavicius D, Hauer J, Polívka T, Duffy CDP(2019). The full dynamics of energy relaxation in large organic molecules: from photo-excitation to solvent heating. Chemical Science
Honório T, Lemaire T, Tommaso DD, Naili S(2019). Molecular modelling of the heat capacity and anisotropic thermal expansion of nanoporous hydroxyapatite. Materialia vol. 5, Article 100251, 100251-100251.
Redivo L, Anastasiadi R-M, Pividori M, Berti F, Peressi M, Di Tommaso D, Resmini M(2019). Prediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry. Phys Chem Chem Phys
Zhang X, Alvarez-Lloret P, Chass GA, Di Tommaso D (2019). Interatomic potentials of mg ions in aqueous solutions: Structure and dehydration kinetics. European Journal of Mineralogy. vol. 31, 275-287.
del Olmo L, DOMMETT M, Haga Oevreeide I, Walsh A, DI TOMMASO D, CRESPO OTERO R(2018). Water oxidation catalysed by quantum-sized BiVO4. Journal of Materials Chemistry A (48)
Honorio T, Lemaire T, Di Tommaso D, Naili S(2018). Anomalous water and ion dynamics in hydroxyapatite mesopores. COMPUTATIONAL MATERIALS SCIENCE vol. 156, 26-34.
Koishi A, Fernandez-Martinez A, Ruta B, Jimenez-Ruiz M, Poloni R, Di Tommaso D, Zontone F, Waychunas GA et al.(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.
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.
Vo VS, Nguyen VH, Mahouche-Chergui S, Carbonnier B, Di Tommaso D, 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.
Jeong JY, Jang J, Patra A, Eom K, Park I, Yang Y, Kim S, Di Tommaso D 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)
Mancardi G, Hernandez Tamargo CE, Di Tommaso D, de Leeuw NH(2017). Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study. J. Mater. Chem. B
Prakash M, Lemaire T, Caruel M, Lewerenz M, de Leeuw NH, Di Tommaso D, Naili S(2017). Anisotropic diffusion of water molecules in hydroxyapatite nanopores. Physics and Chemistry of Minerals vol. 44, (7) 509-519.
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, Lewerenz M, De Leeuw NH, 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)
Prakash M, Lemaire T, Di Tommaso D, de Leeuw N, Lewerenz M, Caruel M, Naili S(2017). Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach. Applied Surface Science
Tian KV, Mahmoud MZ, Cozza P, Licoccia S, Fang D-C, Di Tommaso D, Chass GA, Greaves GN(2016). Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study. Journal of Non-Crystalline Solids
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.
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
Pham TT, Lemaire T, Capiez-Lernout E, Lewerenz M, To QD, Christie JK, Di Tommaso D, de Leeuw NH et al.(2015). Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations. Theoretical Chemistry Accounts vol. 134, (5)
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.
Di Tommaso D, Ruiz-Agudo E, de Leeuw NH, Putnis A, Putnis CV(2014). Modelling the effects of salt solutions on the hydration of calcium ions. Phys Chem Chem Phys vol. 16, (17) 7772-7785.
Christie JK, Ainsworth RI, Di Tommaso D, de Leeuw NH(2013). Nanoscale chains control the solubility of phosphate glasses for biomedical applications. J Phys Chem B vol. 117, (36) 10652-10657.
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.
Wolthers M, DI TOMMASO D, Du Z, 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.
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.
DI TOMMASO D, Ainsworth RI, Tang E, de Leeuw NH(2013). Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials. Journal of Material Chemistry B vol. 1, 5054-5066.
Ainsworth RI, Di Tommaso D, Christie JK, de Leeuw NH(2012). Polarizable force field development and molecular dynamics study of phosphate-based glasses. J Chem Phys vol. 137, (23)
Wolthers M, Di Tommaso D, Du Z, 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.
Kilmartin J, Sarip R, Grau-Crespo R, DI TOMMASO D, Hogarth G, Prestipino C, Sankar G(2012). Following the creation of active gold nanocatalysts from diphosphine molecular clusters. ACS Catalysis vol. 2, (6) 957-963.
DI TOMMASO D, Ruiz-Hernandez S, Du Z, 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.
Chen H-YT, Di Tommaso D, Hogarth G, Catlow CRA(2012). The effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes. Dalton Trans vol. 41, (6) 1867-1877.
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)
Chen HYT, Di Tommaso D, Hogarth G, 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.
Chen H-YT, Di Tommaso D, Hogarth G, 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.
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.
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.
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.
Ruiz-Agudo E, DI TOMMASO D, Putnis CV, de Leeuw NH, 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.
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.
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.
Turchini S, Catone D, Contini G, Zema N, Irrera S, Stener M, Di Tommaso D, Decleva P et al.(2009). Conformational effects in photoelectron circular dichroism of alaninol. Chemphyschem vol. 10, (11) 1839-1846.
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)
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.
Di Tommaso D, French SA, Zanotti-Gerosa A, Hancock F, Palin EJ, Catlow CRA(2008). Computational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts. Inorg Chem vol. 47, (7) 2674-2687.
Wu X, Liu J, Di Tommaso D, Iggo JA, Catlow CRA, Bacsa J, Xiao J(2008). A multilateral mechanistic study into asymmetric transfer hydrogenation in water. Chemistry vol. 14, (25) 7699-7715.
Catone D, Turchini S, Contini G, Zema N, Irrera S, Prosperi T, Stener M, Di Tommaso D 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)
French SA, Di Tommaso D, Zanotti-Gerosa A, Hancock F, Catlow CRA(2007). New insights into the enantioselectivity in the hydrogenation of prochiral ketones. Chem Commun (Camb) (23) 2381-2383.
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.
Di Tommaso D, Stener M, Fronzoni G, Decleva P(2006). Conformational effects on circular dichroism in the photoelectron angular distribution. Chemphyschem vol. 7, (4) 924-934.
Stener M, Di Tommaso D, Fronzoni G, Decleva P, 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)
Di Tommaso D, Decleva P(2005). Branching ratio deviations from statistical behavior in core photoionization. J Chem Phys vol. 123, (6)
Giardini A, Catone D, Stranges S, Satta M, Tacconi M, Piccirillo S, Turchini S, Zema N et al.(2005). Angle-resolved photoelectron spectroscopy of randomly oriented 3-hydroxytetrahydrofuran enantiomers. Chemphyschem vol. 6, (6) 1164-1168.
Stener M, Fronzoni G, DI TOMMASO D, 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.
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