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Research

Publications: Dr Devis di Tommaso

Nabi AG, ur-Rehman A, Hussain A, Tommaso DD ( 2022 ) . Ab initio random structure searching and catalytic properties of copper-based nanocluster with Earth-abundant metals for the electrocatalytic CO<inf>2</inf>-to-CO conversion . Molecular Catalysis vol. 527 ,
Song FV, Yang B, Di Tommaso D, Donnan RS, Chass GA, Yada RY, Farrar DH, Tian KV ( 2022 ) . Resolving nanoscopic structuring and interfacial THz dynamics in setting cements . Materials Advances
Toroz D, Song F, Uddin A, Chass GA, Di Tommaso D ( 2022 ) . A Database of Solution Additives Promoting Mg<sup>2+</sup>Dehydration and the Onset of MgCO<inf>3</inf>Nucleation . Crystal Growth and Design vol. 22 , ( 5 ) 3080 - 3089 .
Yamamoto M, Zhao Q, Goto S, Gu Y, Toriyama T, Yamamoto T, Nishihara H, Aziz A et al. ( 2022 ) . Porous Nanographene Formation on γ-Alumina Nanoparticles via Transition-Metal-Free Methane Activation . Chemical Science
Wang X, Clegg SL, Di Tommaso D ( 2022 ) . Bridging atomistic simulations and thermodynamic hydration models of aqueous electrolyte solutions . Journal of Chemical Physics vol. 156 , ( 2 )
Zhao Q, Yamamoto M, Yamazaki K, Nishihara H, Crespo-Otero R, Di Tommaso D ( 2022 ) . The carbon chain growth during onset CVD graphene formation on γ-Al2O3 is promoted by unsaturated CH2 ends . Physical Chemistry Chemical Physics
Di Tommaso A, Betti A, Fontanelli G, Michelozzi B ( 2021 ) . A Multi-Stage model based on YOLOv3 for defect detection in PV panels based on IR and Visible Imaging by Unmanned Aerial Vehicle .
Wang X, Clegg SL, Di Tommaso D ( 2021 ) . Bridging atomistic simulations and thermodynamic hydration models of aqueous electrolyte solutions .
Midgley SD, Di Tommaso D, Fleitmann D, Grau-Crespo R ( 2021 ) . Sulfate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics . ACS Earth and Space Chemistry
Sunahiro S, Nomura K, Goto S, Kanamaru K, Tang R, Yamamoto M, Yoshii T, N. Kondo J et al. ( 2021 ) . Synthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide . Journal of Materials Chemistry A
Li H, Gordeev G, Toroz D, Di Tommaso D, Reich S, Flavel BS ( 2021 ) . Endohedral Filling Effects in Sorted and Polymer-Wrapped Single-Wall Carbon Nanotubes . Journal of Physical Chemistry C vol. 125 , ( 13 ) 7476 - 7487 .
Toroz D, Song FV, Chass GA, Di Tommaso D ( 2021 ) . New insights into the role of solution additive anions in Mg2+ dehydration: implications for mineral carbonation . CrystEngComm
Cove H, Toroz D, Di Tommaso D ( 2020 ) . The effect of the oxidation state of the metal center in metalloporphyrins on the electrocatalytic CO<inf>2</inf>-to-CO conversion: A density functional theory study . Molecular Catalysis vol. 498 ,
Kim S, Wang X, Jang J, Eom K, Clegg SL, Park GS, Di Tommaso D ( 2020 ) . Hydrogen-Bond Structure and Low-Frequency Dynamics of Electrolyte Solutions: Hydration Numbers from ab Initio Water Reorientation Dynamics and Dielectric Relaxation Spectroscopy . ChemPhysChem vol. 21 , ( 20 ) 2334 - 2346 .
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 . Physical Chemistry Chemical Physics vol. 22 , ( 28 ) 16301 - 16313 .
Yamamoto M, Takahashi K, Ohwada M, Wu Y, Iwase K, Hayasaka Y, Konaka H, Cove H et al. ( 2020 ) . Iron porphyrin-derived ordered carbonaceous frameworks . Catalysis Today
Kim S, Jang J, Eom K, Di Tommaso D, Park G-S ( 2019 ) . Hydration numbers from ab initio water reorientation dynamics . Conference: 2019 44th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz) ( MAISON DE L A CHIMIE, PARIS 7e ) from: 01/09/2019 to: 06/09/2019 , vol. 00 , 1 - 2 .
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 .
Balevičius 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 . Conference: GMDM 2018 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 .
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 .
Catlow CRA, Hamad S, di Tommaso D, Sokol AA, Woodley SM ( 2009 ) . ChemInform Abstract: Computer Modelling in Solid‐State Chemistry . ChemInform vol. 40 , ( 29 )
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 .
Catlow CRA, Hamad S, Di Tommaso D, Sokol AA, Woodley SM ( 2007 ) . Chapter 11 . Turning Points in Solid-State, Materials and Surface Science ,
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 .