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Preprints
97.	Electrocatalytic CO₂ reduction on amorphous Cu surfaces: Unveiling structure-activity relationships A. Muthuperiyanayagam and D. Di Tommaso ChemRxiv, 2024, doi: 10.26434/chemrxiv-2024-bxqmn
2024
96.	Molecular graph transformer: stepping beyond ALIGNN into long-range interactions M. Anselmi, G. Slabaugh, R. Crespo-Otero, and D. Di Tommaso Digital Discovery, 2024, DOI: 10.1039/D4DD00014E
95.	Thermodynamically favorable route to the synthesis of nanoporous graphene templated on CaO via chemical vapor deposition K. Pirabul, Q. Zhao, S. Sunahiro, Z. Pan, T. Yoshii, Y. Hayasaka, E. Hoi-Sing Pang, R. Crespo-Otero, D. Di Tommaso, T. Kyotani, and H. Nishihara Green Chemistry, 2024, doi: 10.1039/d4gc00116h
94.	Enhanced photocatalytic water splitting with two-dimensional van der Waals heterostructures of BAs/WTeSe H. BiBi, A. Jalil, S. Z. Illyas, A. G. Nabi, and D. Di Tommaso Materials Advances, 2024, doi: 10.1039/D3MA01065A
93.	Copper nanowires for electrochemical CO₂ reduction reaction W. Lin, A. G. Nabi, M. Palma, and D. Di Tommaso ACS Applied Nano Materials, 2024, doi: 10.1021/acsanm.3c06116
92.	Mechanistic investigation of solar-driven cellulose photorefining into arabinose J. Wang, Q. Zhao, P. Kumar, H. Zhao, L. Jing, D. Di Tommaso, R. Crespo-Otero, M. G. Kibria, and J. Hu ACS Catalysis, 2024, 14, 3376-3386.
91.	Molecular engineering binuclear copper catalysts for selective CO₂ reduction to C₂ products Q. Zhao, K. Lei, B. Yu Xia, R. Crespo-Otero, and D. Di Tommaso Journal of Energy Chemistry, 2024, 90, 166-173
89.	A comparative in of the microstructure of MgCl₂ aqueous solutions using different X-ray scattering sources, Raman spectroscopy, and atomistic simulations S. Wang, X. Guo, J. Wang J. Bi, P. Zhang Z. Guo, Y. Yue, J. Yuan, , D. Di Tommaso, F. Li, Z. Ji Journal of Physical Chemistry B, 2024, 128, 208-221
2023
88.	Silicon radical-induced CH₄ dissociation for uniform graphene coating on silica surface K. Pirabul, Q. Zhao, Z.-Z. Pan, M. Itoh, K. Izawa, M. Kawai, R. Crespo Otero, D. Di Tommaso, and H. Nishihara Small, 2023, doi: 10.1002/smll.202306325
87.	The impact of stoichiometry on the initial steps of crystal formation: Stability and lifetime of charged triple-ion complexes J. Koskamp, S. Y. M. H. Seepma, V. F. D. Peters, D. Toroz, Devis Di Tommaso, and Mariette Wolthers Chemistry - A European Journal, doi: 10.1002/chem.202303860.
86.	Microscopic insights on the stability of Titanium in electrolytes containing Chlorine and Fluorine ions X.-Z. Meng, X.-R. Li, F. Li, H.-J. Yan, Q.-H. Zhang, L.-K. Wu, D. Di Tommaso, F. Cao Langmuir, 2023, 39, 17853-17861
85.	Simulating excited states in metal organic frameworks: From light-absorption to photochemical CO₂ reduction M. Ingham, A. Aziz, D. Di Tommaso, and R. Crespo-Otero Materials Advances, 2023, 4, 5388-5419
84.	Advanced catalyst design and reactor configuration upgrade in electrochemical carbon dioxide conversion Z. Wang, Y. Zhou, P. Qiu, C. Xia, W. Fang, J. Jin, L. Huang, Y. Q. Su, R. Crespo-Otero, X. Tian, B. You, W. Guo, D. Di Tommaso, Y. Pang, S. Ding, and B. Y. Xia Advanced Materials, 2023, doi: 10.1002/adma.202303052.
83.	CO₂-mineralization and carbonation reactor rig: design and validation for in situ neutron scattering experiments - engineering and lessons learned A. Mortazavi, F. V. Song, M. Dudman, M. Evans, R. Copcutt, G. Romanelli, F. Demmel, D. H. Farrar, S. F. Parker, K. V. Tian, D. Di Tommaso, and G. A. Chass Review of Scientific Instruments, 2023, 94, 093905
82.	The thermodynamic and mechanical properties of Earth-abundant metal ternary borides Mo₂(Fe,Mn)B₂ solid solutions for impact- and wear-resistant alloys P. Prysyazhnyuk and D. Di Tommaso Materials Advances, 2023, 4, 3822-3838
81.	The role of copper in enhancing the performance of heteronuclear diatomic catalysts for the electrochemical CO₂ conversion to C₁ chemicals Q. Zhao, R. Crespo-Otero, and D. Di Tommaso Journal of Energy Chemistry, 2023, 85, 490–500
80.	Adsorption, activation, and conversion of carbon dioxide on small copper-tin nanoclusters A. Muthuperiyanayagam, G. N. Azeem, Q. Zhao, A. ur Rehman, and D. Di Tommaso Physical Chemistry Chemical Physics, 2023, 25, 13429-13441
79.	Study on the structure vs activity of designed non-precious metal electrocatalysts for CO₂ conversion W. Yuan, N. Jeyachandran, T. Rao, A. G. Nabi, M. Bisetto, D. Di Tommaso, T. Montini, and C. Giordano Materials Letters, 2023, 341, 134167.
78.	Single atom iridium on hematite photoanodes for solar water splitting: catalyst or spectator? Q. Guo, Q. Zhao, R. Crespo-Otero, D. Di Tommaso, J. Tang, S. Dimitrov, M. Titirici, X. Li, and A. Jorge Sobrido Journal of the American Chemical Society, 2023, 145, 1686-1695.
77.	Fine analysis of the component effect on the microstructure of LiCl solution M. Qiao, M. Wang, X. Meng, H. Zhu, Y. Zhang, Z. Ji, Y. Zhao, J. Liu, S. Wang, X. Guo, J. Wang, J. Bi, P. Zhang, D. Di Tommaso, F. Li, and J. Yuan Journal of Molecular Liquids, 2023, 373, 121238.
76.	Optimal icosahedral copper-based bimetallic clusters for the selective electrocatalytic CO₂ conversion to one carbon products G. N. Azeem, Aman-ur-Rehman, A. Hussain, G. A. Chass, and D. Di Tommaso Nanomaterials, 2023, 13, 87.
2022
75.	The onset of CVD graphene formation on gamma-Al₂O₃ is promoted by unsaturated CH₂ end Q. Zhao, M. Yamamoto, K. Yamazakic, H. Nishihara, R. Crespo-Otero, and Devis Di Tommaso Physical Chemistry Chemical Physics, 2022, 24, 23357-23366
74.	Ab initio random structure searching and catalytic properties of copper-based nanocluster with Earth-abundant metals for the electrocatalytic CO₂-to-CO conversion A. G. Nabi, A. ur Rehman, A. Hussain, and D. Di Tommaso Molecular Catalysis, 2022, 527, 112406.
73.	Resolving interfacial THz dynamics and manifold structuring in setting cements F. V. Song, B. Yang, D. Di Tommaso, R. S. Donnan, G. A. Chass, R. Y. Yada, D. H. Farrar, and K. V. Tian Materials Advances, 2022, 3, 4982-4990.
72.	A database of solution additives promoting Mg²⁺ dehydration and the onset of MgCO₃ nucleation D. Toroz, F. Song, A. Uddin, G. Chass, and D. Di Tommaso Crystal Growth & Design, 2022, 22, 3080–3089.
71.	Porous nanographene formation on γ-alumina nanoparticles via transition-metal-free methane activation M. Yamamoto, Z. Qi, S. Goto, Y. Gu, T. Toriyama, T. Yamamoto, H. Nishihara, A. Aziz, R. Crespo-Otero, D. Di Tommaso, M. Tamura, K. Tomishige, T. Kyotani, and K. Yamazaki Chemical Sciences, 2022, 13, 3140-3146.
70.	Bridging atomistic simulations and thermodynamic hydration models of aqueous electrolyte solutions X. Wang, S. L. Clegg, and D. Di Tommaso The Journal of Chemical Physics, 2022, 156,024502.
2021
69.	Sulfate and molybdate incorporation at the calcite−water interface: insights from ab Initio molecular dynamics S. D. Midgley, D. Di Tommaso, D. Fleitmann, and R. Grau-Crespo ACS Earth Space Chemistry, 2021, 5, 2066–2073
68.	Synthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide S. Sunahiro, K. Nomura, S. Goto, K. Kanamaru, R. Tang, M. Yamamoto, T. Yoshii, J. Nomura Kondo, Q. Zhao, A. G. Nabi, R. Crespo-Otero, D. Di Tommaso, T. Kyotani, and H. Nishihara Journal of Materials Chemistry A, 2021, 9, 14296-14308 (This article is part of the themed collection: Journal of Materials Chemistry A HOT Papers)
67.	New insights into the role of solution additive anions in Mg²⁺ dehydration: implications for mineral carbonation D. Toroz, F. Song, G. Chass, and D. Di Tommaso CrystEngComm, 2021, 23, 4896-4900
66.	Endohedral filling effects in polymer-wrapped single-wall carbon nanotubes H. Han, G. Gordeev, D. Toroz, D. Di Tommaso, S. Reich, B. Flavel Journal of Physical Chemistry C, 2021, 125, 7476-7487
65.	Iron porphyrin-derived ordered carbonaceous frameworks M. Yamamoto, K. Takahashi, M. Ohwada, Y. Wu, K. Iwase, Y. Hayasaka, H. Konaka, H. Cove, D. Di Tommaso, K. Kamiya, J. Maruyama, and F. Tani Catalysis Today, 2021, 364, 164-171
2020
64.	The effect of the oxidation state of the metal center in metalloporphyrins on the electrocatalytic CO₂-to-CO conversion: a density functional theory study H. C. Cove, D. Toroz, and D. Di Tommaso Molecular Catalysis, 2020, 498, 111248.
63.	Hydrogen bond structure and low-frequency dynamics of aqueous electrolyte solutions: hydration numbers from ab initio water dipole reorientation dynamics and dielectric relaxation spectroscopy S. Kim, X. Wang, J. Jang, K. Eom, S. L. Clegg, G.-S. Park, and D. Di Tommaso ChemPhysChem, 2020, 21, 2334 –2346.
62.	Density functional theory based molecular dynamics study of solution composition effects on the solvation shell of metal ions X. Wang, D. Toroz, S. Kim, S. Clegg, G.-S. Park, and D. Di Tommaso Physical Chemistry Chemical Physics, 2020, 22,16301-16313.
2019
61.	Reconsidering calcium dehydration as the rate-determining step in calcium mineral growth J. Koskamp, S. Ruiz Hernandez, Sergio, D. Di Tommaso, N. de Leeuw, and M. Wolthers Journal of Physical Chemistry C, 2019, 123, 26895–26903.
60.	Hydration numbers from ab initio water reorientation dynamics S. Kim, J. Jang, K. Eom, D. Di Tommaso and G.-S. Park IEEE 49nd International Conference on Infrared, Millimiter, and Terahertz Waves (IRMMW-THz), Paris, 2019. DOI: 10.1109/IRMMW-THz.2019.8874279
59.	Solid and aqueous speciation of yttrium and rare earth elements in passive remediation systems of acid mine drainage: an X-ray scattering, spectroscopic and ab initio molecular dynamics study A. Lozano, A. Fernandez-Martinez, C. Ayora, D. Di Tommaso, M. Rovezzi, A. Poulain, Agnieszka Environmental Science and Technology, 2019, 53, 11153-11161.
58.	The full dynamics of energy relaxation in large organic molecules: from photo-excitation to solvent heating V. Balevičius Jr., T. Wei, D. Di Tommaso, D. Abramavicius, J. Hauer, T. Polivka, and C. Duffy Chemical Sciences, 2019, 10, 4792-4804
57.	The origin of heat capacity and anisotropic thermal expansion in hydroxyapatite nanoporous materials T. Honorio, T. Lemaire, D. Di Tommaso, and S. Naili Materialia, 2019, 5, 100251
56.	Prediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry Luca Redivo, Rozalia-Maria Anastasiadi, Marco Pividori, Federico Berti, Maria Peressi, Devis Di Tommaso, Marina Resmini Physical Chemistry Chemical Physics, 2019, 21, 4258-4267.
2018
55.	Water oxidation catalysed by quantum-sized BiVO₄ Lourdes del Olmo, Michael Dommett, Ingrid H. Oevreeideb, Aron Walsh, Devis Di Tommaso, Rachel Crespo-Otero Journal of Materials Chemistry A, 2018,6, 24965-24970.
54.	Interatomic potentials of Mg ions in aqueous solutions: structure and dehydration kinetics X. Zhang, P. Alvarez-Lloret, G. Chass and Devis Di Tommaso* European Journal of Mineralogy, 2019, 31, 275–287.
53.	Anomalous water and ion dynamics in hydroxyapatite mesopores T. Honorio, T. Lemaire, D. Di Tommaso, S. Naili Computational Materials Science, 2019, 156, 26-34.
52.	The role of impurities on the kinetic persistence of amorphous calcium carbonate: a nanoscopic dynamics view A. Koishi, A. Fernandez-Martinez, B. Ruta, M. Jimenez-Ruiz, R. Poloni, D. Di Tommaso, F. Zontone, G. A. Waychunas, G. Montes-Hernandez The Journal of Physical Chemistry C, 2018, 122, 16983-16991.
51.	Solvation and aggregation of meta-aminobenzoic acid in water: density functional theory and molecular dynamics study E. Gaines and D. Di Tommaso* Pharmaceutics, 2018, 10, 12.
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.
45.	Is fast relaxation water really a free water? J. Y. Jeong, J. Jang, A. Patra, K. Eom, I. Park, Y. Yang, S. Kim, D. Di Tommaso and G.-S. Park IEEE 42nd International Conference on Infrared, Millimiter, and Terahertz Waves (IRMMW-THz), Cancun, 2017, 1-2. DOI: 10.1109/IRMMW-THz.2017.8066991
2016
44.	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.
43.	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.
42.	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
41.	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
40.	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.
39.	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
38.	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
37.	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.
36.	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.
35.	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.
34.	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.
33.	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
32.	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.
31.	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.
30.	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..
29.	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.
28.	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
27.	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.
26.	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.
25.	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
24.	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.
23.	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.
22.	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.
21.	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
20.	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.
19.	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.
18.	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
17.	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.
16.	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.
15.	Hydrogen transfer and micro-hydration properties of H_nPO₄^3-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.
14.	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
13.	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.
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.

Devis Di Tommaso research group

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Devis Di Tommaso
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