Dr Devis Di Tommaso

Lin W, Nabi AG, Palma M and Di Tommaso D (2024). Copper Nanowires for Electrochemical CO2 Reduction Reaction. ACS Applied Nano Materials, American Chemical Society (ACS) 
29-02-2024

Wang J, Zhao Q, Kumar P, Zhao H, Jing L, Di Tommaso D, Crespo-Otero R, Kibria G and Hu J (2024). Solar-Driven Cellulose Photorefining into Arabinose over Oxygen-Doped Carbon Nitride. ACS Catalysis 
16-02-2024

Zhao Q, Lei K, Xia BY, Crespo-Otero R and Di Tommaso D (2024). Molecular engineering binuclear copper catalysts for selective CO2 reduction to C2 products. Journal of Energy Chemistry, Elsevier 
01-02-2024

Fei L, Wang M, Qiao M, Zhang Y, Wang A, Zhao Y, Liu J, Wang S, Guo X, Wang J, Bi J, Zhang P, Guo Z, Yue Y, Yuan J, Di Tommaso D, Li F and Ji Z (2023). Comparative Investigation of the Microstructure of MgCl2 Aqueous Solutions Using Different X‑ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations. The Journal of Physical Chemistry B, American Chemical Society (ACS) vol. 128 (1), 208-221.  
19-12-2023

Koskamp JA, Seepma SYMH, Peters VFD, Toroz D, Di Tommaso D and Wolthers M (2023). The impact of stoichiometry on the initial steps of crystal formation: Stability and lifetime of charged triple‐ion complexes. Chemistry - A European Journal, Wiley 
08-12-2023

Pirabul K, Zhao Q, Pan Z-Z, Liu H, Itoh M, Izawa K, Kawai M, Crespo-Otero R, Di Tommaso D and Nishihara H (2023). Silicon Radical-Induced CH4 Dissociation for Uniform Graphene Coating on Silica Surface. Small, Wiley 
30-11-2023

Meng X-Z, Li X-R, Li F, Yan H-J, Zhang Q-H, Wu L-K, Di Tommaso D and Cao F-H (2023). Molecular Insights into the Stability of Titanium in Electrolytes Containing Chlorine and Fluorine Ions. Langmuir, American Chemical Society (ACS) vol. 39 (49), 17853-17861.  
30-11-2023

Wang Z, Zhou Y, Qiu P, Xia C, Fang W, Jin J, Huang L, Deng P, Su Y, Crespo‐Otero R, Tian X, You B, Guo W, Di Tommaso D, Pang Y, Ding S and Xia BY (2023). Advanced Catalyst Design and Reactor Configuration Upgrade in Electrochemical Carbon Dioxide Conversion. Advanced Materials, Wiley vol. 35 (52) 
20-11-2023

Ingham M, Aziz A, Di Tommaso D and Crespo-Otero R (2023). Simulating excited states in metal organic frameworks: from light-absorption to photochemical CO2 reduction. Materials Advances, Royal Society of Chemistry 
06-10-2023

Zhao Q, Crespo-Otero R and Di Tommaso D (2023). The role of copper in enhancing the performance of heteronuclear diatomic catalysts for the electrochemical CO2 conversion to C1 chemicals. Journal of Energy Chemistry, Elsevier vol. 85, 490-500.  
01-10-2023

Mortazavi A, Song F, Dudman M, Evans M, Copcutt R, Romanelli G, Demmel F, Farrar DH, Parker SF, Tian KV, Di Tommaso D and Chass GA (2023). CO2-mineralization and carbonation reactor rig: Design and validation for in situ neutron scattering experiments-Engineering and lessons learned. Review of Scientific Instruments, American Institute of Physics vol. 94 (9) 
01-09-2023

Qiao M, Wang M, Meng X, Zhu H, Zhang Y, Ji Z, Zhao Y, Liu J, Wang S, Guo X, Wang J, Bi J, Zhang P, Di Tommaso D, Li F and Yuan J (2023). Corrigendum to “Fine analysis of the component effect on the microstructure of LiCl solution” [J. Mol. Liquids 373 (2023) 121238]. Journal of Molecular Liquids, Elsevier vol. 381 
01-07-2023

Yuan W, Jeyachandran N, Rao T, Ghulam Nabi A, Bisetto M, Di Tommaso D, Montini T and Giordano C (2023). Study on the Structure vs Activity of Designed Non-Precious Metal electrocatalysts for CO2 Conversion. Materials Letters, Elsevier vol. 341 
16-03-2023

Qiao M, Wang M, Meng X, Zhu H, Zhang Y, Ji Z, Zhao Y, Liu J, Wang S, Guo X, Wang J, Bi J, Zhang P, Di Tommaso D, Li F and Yuan J (2023). Fine analysis of the component effect on the microstructure of LiCl solution. Journal of Molecular Liquids, Elsevier vol. 373 
01-03-2023

Guo Q, Zhao Q, Crespo-Otero R, Di Tommaso D, Tang J, Dimitrov SD, Titirici MM, Li X and Jorge Sobrido AB (2023). Single-Atom Iridium on Hematite Photoanodes for Solar Water Splitting: Catalyst or Spectator? Journal of the American Chemical Society, American Chemical Society 
11-01-2023

Prysyazhnyuk P and Di Tommaso D (2023). The thermodynamic and mechanical properties of Earth-abundant metal ternary boride Mo 2 (Fe,Mn)B 2 solid solutions for impact- and wear-resistant alloys. Materials Advances, Royal Society of Chemistry (RSC) vol. 4 (17), 3822-3838.  
01-01-2023

Muthuperiyanayagam A, Nabi AG, Zhao Q, ur-Rehman A and Di Tommaso D (2023). Adsorption, activation, and conversion of carbon dioxide on small copper-tin nanoclusters. Physical Chemistry Chemical Physics, Royal Society of Chemistry 
01-01-2023

Nabi AG, Hussain A, Ur-Rehman A, Chass G and Di Tommaso D (2022). Optimal Icosahedral Copper-based Bimetallic Clusters for the Selective Electrocatalytic CO₂ Conversion to One Carbon Products. Nanomaterials, MDPI 
24-12-2022

Nabi AG, Aman-ur-Rehman , Hussain A, Chass GA and Di Tommaso D (2022). Optimal Icosahedral Copper-Based Bimetallic Clusters for the Selective Electrocatalytic CO2 Conversion to One Carbon Products. Nanomaterials, MDPI vol. 13 (1) 
24-12-2022

Di Tommaso AO, Miceli R, Nevoloso C, Scaglione G, Schettino G, Buccella C and Cecati C (2022). A Simple Software-based Resolver To Digital Conversion System. IECON 2022 – 48th Annual Conference of the IEEE Industrial Electronics Society. 
20-10-2022

Song FV, Yang B, Di Tommaso D, Donnan RS, Chass GA, Yada RY, Farrar DH and Tian KV (2022). Correction: Resolving nanoscopic structuring and interfacial THz dynamics in setting cements. Materials Advances, Royal Society of Chemistry vol. 3 (20), 7673-7673.  
04-10-2022

Zhao Q, Yamamoto M, Yamazaki K, Nishihara H, Crespo-Otero R and Di Tommaso D (2022). The carbon chain growth during the onset of CVD graphene formation on γ-Al2O3 is promoted by unsaturated CH2 ends. Physical Chemistry Chemical Physics, Royal Society of Chemistry vol. 24 (38), 23357-23366.  
12-09-2022

Nabi AG, -ur-Rehman A, Hussain A and Di Tommaso D (2022). Ab initio random structure searching and catalytic properties of copper-based nanocluster with Earth-abundant metals for the electrocatalytic CO2-to-CO conversion. Molecular Catalysis, Elsevier vol. 527 
01-07-2022

Song FV, Yang B, Di Tommaso D, Donnan RS, Chass GA, Yada RY, Farrar DH and Tian KV (2022). Resolving nanoscopic structuring and interfacial THz dynamics in setting cements. Materials Advances, Royal Society of Chemistry 
16-05-2022

Toroz D, Song F, Uddin A, Chass GA and Di Tommaso D (2022). A Database of Solution Additives Promoting Mg2+ Dehydration and the Onset of MgCO3 Nucleation. Crystal Growth & Design, American Chemical Society (ACS) vol. 22 (5), 3080-3089.  
05-04-2022

Yamamoto M, Zhao Q, Goto S, Gu Y, Toriyama T, Yamamoto T, Nishihara H, Aziz A, Crespo-Otero R, Di Tommaso D, Tamura M, Tomishige K, Kyotani T and Yamazaki K (2022). Porous Nanographene Formation on γ-Alumina Nanoparticles via Transition-Metal-Free Methane Activation. Chemical Science, Royal Society of Chemistry 
22-02-2022

Wang X, Clegg SL and Di Tommaso D (2022). Bridging atomistic simulations and thermodynamic hydration models of aqueous electrolyte solutions. Journal of Chemical Physics, AIP Publishing vol. 156 (2) 
14-01-2022

Toroz D, Song F, Chass GA and Di Tommaso D (2022). Correction: New insights into the role of solution additive anions in Mg 2+ dehydration: implications for mineral carbonation. CrystEngComm, Royal Society of Chemistry (RSC) vol. 24 (43), 7686-7686.  
01-01-2022

Midgley SD, Di Tommaso D, Fleitmann D and Grau-Crespo R (2021). Sulfate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics. ACS Earth and Space Chemistry 
27-07-2021

Sunahiro S, Nomura K, Goto S, Kanamaru K, Tang R, Yamamoto M, Yoshii T, N. Kondo J, Zhao Q, Ghulam Nabi A, Crespo-Otero R, Di Tommaso D, Kyotani T and Nishihara H (2021). Synthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide. Journal of Materials Chemistry A, Royal Society of Chemistry 
01-06-2021

Li H, Gordeev G, Toroz D, Di Tommaso D, Reich S and 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.  
08-04-2021

Toroz D, Song FV, Chass GA and Di Tommaso D (2021). New insights into the role of solution additive anions in Mg2+ dehydration: implications for mineral carbonation. CrystEngComm 
10-03-2021

Cove H, Toroz D and Di Tommaso D (2020). The effect of the oxidation state of the metal center in metalloporphyrins on the electrocatalytic CO2-to-CO conversion: A density functional theory study. Molecular Catalysis, Elsevier vol. 498 
17-10-2020

Kim S, Wang X, Jang J, Eom K, Clegg SL, Park G and 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, Wiley vol. 21 (20), 2334-2346.  
30-09-2020

Wang X, Toroz D, Kim S, Clegg SL, Park G-S and 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, Royal Society of Chemistry vol. 22 (28), 16301-16313.  
22-07-2020

Yamamoto M, Takahashi K, Ohwada M, Wu Y, Iwase K, Hayasaka Y, Konaka H, Cove H, Di Tommaso D, Kamiya K, Maruyama J, Tani F and Nishihara H (2020). Iron porphyrin-derived ordered carbonaceous frameworks. Catalysis Today, Elsevier 
17-07-2020

Kim S, Jang J, Eom K, Di Tommaso D and Park G-S (2019). Hydration numbers from ab initio water reorientation dynamics. 2019 44th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz) MAISON DE L A CHIMIE, PARIS 7e 1 Sep 2019 - 6 Sep 2019. 
21-10-2019

Koskamp JA, Ruiz-Hernandez SE, Di Tommaso D, Elena AM, De Leeuw NH and 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, American Chemical Society 
16-10-2019

Lozano A, Fernández-Martínez A, Ayora C, Di Tommaso D, Poulain A, Rovezzi M and 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.  
22-08-2019

Balevičius Jr V, Wei T, Di Tommaso D, Abramavicius D, Hauer J, Polívka T and Duffy CDP (2019). The full dynamics of energy relaxation in large organic molecules: from photo-excitation to solvent heating. Chemical Science, Royal Society of Chemistry (RSC) 
02-04-2019

Honório T, Lemaire T, Tommaso DD and Naili S (2019). Molecular modelling of the heat capacity and anisotropic thermal expansion of nanoporous hydroxyapatite. Materialia, Elsevier BV vol. 5, 100251-100251.  
13-02-2019

Redivo L, Anastasiadi R-M, Pividori M, Berti F, Peressi M, Di Tommaso D and Resmini M (2019). Prediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry. Phys Chem Chem Phys 
15-01-2019

Zhang X, Alvarez-Lloret P, Chass GA and Di Tommaso D (2019). Interatomic potentials of mg ions in aqueous solutions: Structure and dehydration kinetics. GMDM 2018. 
01-01-2019

del Olmo L, DOMMETT M, Haga Oevreeide I, Walsh A, DI TOMMASO D and CRESPO OTERO R (2018). Water oxidation catalysed by quantum-sized BiVO4. Journal of Materials Chemistry A, Royal Society of Chemistry (48) 
26-11-2018

Honorio T, Lemaire T, Di Tommaso D and Naili S (2018). Anomalous water and ion dynamics in hydroxyapatite mesopores. COMPUTATIONAL MATERIALS SCIENCE vol. 156, 26-34.  
22-09-2018

Koishi A, Fernandez-Martinez A, Ruta B, Jimenez-Ruiz M, Poloni R, Di Tommaso D, Zontone F, Waychunas GA and Montes-Hernandez G (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.  
07-07-2018

GAINES E and DI TOMMASO D (2018). Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study. Pharmaceutics, MDPI AG vol. 10 (1), 12-12.  
23-01-2018

Vo VS, Nguyen VH, Mahouche-Chergui S, Carbonnier B, Di Tommaso D and 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.  
01-11-2017

Jeong JY, Jang J, Patra A, Eom K, Park I, Yang Y, Kim S, Di Tommaso D and Park GS (2017). Is fast relaxation water really a free water? 2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz). 
12-10-2017

Mancardi G, Hernandez Tamargo CE, Di Tommaso D and de Leeuw NH (2017). Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study. J. Mater. Chem. B 
21-07-2017

Prakash M, Lemaire T, Caruel M, Lewerenz M, de Leeuw NH, Di Tommaso D and Naili S (2017). Anisotropic diffusion of water molecules in hydroxyapatite nanopores. Physics and Chemistry of Minerals vol. 44 (7), 509-519.  
01-07-2017

Di Tommaso D, Prakash M, Lemaire T, Lewerenz M, De Leeuw NH and 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) 
18-02-2017

Prakash M, Lemaire T, Di Tommaso D, de Leeuw N, Lewerenz M, Caruel M and Naili S (2017). Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach. Applied Surface Science 
07-02-2017

Tian KV, Mahmoud MZ, Cozza P, Licoccia S, Fang D-C, Di Tommaso D, Chass GA and Greaves GN (2016). Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study. Journal of Non-Crystalline Solids, Elsevier 
07-07-2016

Gaines E, Maisuria K and 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, Royal Society of Chemistry (RSC) vol. 18 (16), 2937-2948.  
01-01-2016

Tian T, Chass G and DI TOMMASO D (2015). Simulations Reveal the Role of Composition into the Atomic-Level Flexibility of Bioactive Glass Ionomer Cements. Physical Chemistry Chemical Physics, Royal Society of Chemistry 
17-11-2015

Pham TT, Lemaire T, Capiez-Lernout E, Lewerenz M, To Q-D, Christie JK, Di Tommaso D, de Leeuw NH and Naili S (2015). Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations. Theoretical Chemistry Accounts, Springer Nature vol. 134 (5) 
16-04-2015

Di Tommaso D and Watson KL (2014). Density functional theory study of the oligomerization of carboxylic acids. J Phys Chem A vol. 118 (46), 11098-11113.  
20-11-2014

Di Tommaso D, Ruiz-Agudo E, de Leeuw NH, Putnis A and Putnis CV (2014). Modelling the effects of salt solutions on the hydration of calcium ions. Phys Chem Chem Phys vol. 16 (17), 7772-7785.  
07-05-2014

Christie JK, Ainsworth RI, Di Tommaso D and de Leeuw NH (2013). Nanoscale chains control the solubility of phosphate glasses for biomedical applications. J Phys Chem B vol. 117 (36), 10652-10657.  
12-09-2013

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.  
19-06-2013

Wolthers M, DI TOMMASO D, Du Z and 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.  
30-05-2013

Haider S, Di Tommaso D and 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.  
28-03-2013

Di Tommaso D (2013). The molecular self-association of carboxylic acids in solution: testing the validity of the link hypothesis using a quantum mechanical continuum solvation approach. CrystEngComm, Royal Society of Chemistry (RSC) vol. 15 (33), 6564-6577.  
01-01-2013

DI TOMMASO D, Ainsworth RI, Tang E and de Leeuw NH (2013). Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials. Journal of Material Chemistry B, Royal Society of Chemistry vol. 1, 5054-5066.  
01-01-2013

Ainsworth RI, Di Tommaso D, Christie JK and de Leeuw NH (2012). Polarizable force field development and molecular dynamics study of phosphate-based glasses. J Chem Phys vol. 137 (23) 
21-12-2012

Wolthers M, Di Tommaso D, Du Z and 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.  
21-11-2012

Kilmartin J, Sarip R, Grau-Crespo R, DI TOMMASO D, Hogarth G, Prestipino C and Sankar G (2012). Following the creation of active gold nanocatalysts from diphosphine molecular clusters. ACS Catalysis, American Chemical Society vol. 2 (6), 957-963.  
18-04-2012

DI TOMMASO D, Ruiz-Hernandez S, Du Z and 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.  
10-04-2012

Chen H-YT, Di Tommaso D, Hogarth G and Catlow CRA (2012). The effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes. Dalton Trans vol. 41 (6), 1867-1877.  
14-02-2012

Ainsworth RI, Di Tommaso D and 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) 
21-12-2011

Chen H-YT, Di Tommaso D, Hogarth G and Catlow CRA (2011). Correlating Enantioselectivity with Activation Energies in the Asymmetric Hydrogenation of Acetophenone Catalysed by Noyori-Type Complexes. Catalysis Letters, Springer Nature vol. 141 (12), 1761-1766.  
04-10-2011

Chen H-YT, Di Tommaso D, Hogarth G and 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.  
14-01-2011

Tang E, Di Tommaso D and 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.  
07-11-2010

DI TOMMASO D and 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.  
01-09-2010

Tang E, DI TOMMASO D and de Leeuw NH (2010). An ab initio molecular dynamics study of bioactive phosphate glasses. Advanced Engineering Materials, Wiley Online vol. 12 (7), B331-B338.  
22-07-2010

Ruiz-Agudo E, DI TOMMASO D, Putnis CV, de Leeuw NH and 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.  
04-06-2010

Di Tommaso D and 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.  
28-01-2010

Di Tommaso D and de Leeuw NH (2010). Modelling the nucleation of metal carbonates: The importance of the hydration shell in the monomer formation. 
01-01-2010

DI TOMMASO D and 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.  
15-09-2009

Turchini S, Catone D, Contini G, Zema N, Irrera S, Stener M, Di Tommaso D, Decleva P and Prosperi T (2009). Conformational effects in photoelectron circular dichroism of alaninol. Chemphyschem vol. 10 (11), 1839-1846.  
03-08-2009

Catlow CRA, Hamad S, di Tommaso D, Sokol AA and Woodley SM (2009). ChemInform Abstract: Computer Modelling in Solid‐State Chemistry. ChemInform, Wiley vol. 40 (29), no-no.  
29-06-2009

Tang E, Di Tommaso D and 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) 
21-06-2009

Di Tommaso D and de Leeuw NH (2009). MeHCO₃⁺ and MeCO₃ (Me = Ca and Mg) species in aqueous solution: Insights from quantum mechanical calculations. 
01-01-2009

Di Tommaso D and 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.  
12-06-2008

Di Tommaso D, French SA, Zanotti-Gerosa A, Hancock F, Palin EJ and Catlow CRA (2008). Computational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts. Inorg Chem vol. 47 (7), 2674-2687.  
07-04-2008

Wu X, Liu J, Di Tommaso D, Iggo JA, Catlow CRA, Bacsa J and Xiao J (2008). A multilateral mechanistic study into asymmetric transfer hydrogenation in water. Chemistry vol. 14 (25), 7699-7715.  
01-01-2008

Di Tommaso D and de Leeuw N (2008). The onset of calcium carbonate nucleation: A computational study. 
01-01-2008

Catlow CRA, Hamad S, Tommaso DD, Sokol AA and Woodley SM (2007). Chapter 11. Turning Points in Solid-State, Materials and Surface Science  180-207.  
30-11-2007

Catone D, Turchini S, Contini G, Zema N, Irrera S, Prosperi T, Stener M, Di Tommaso D and Decleva P (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) 
14-10-2007

French SA, Di Tommaso D, Zanotti-Gerosa A, Hancock F and Catlow CRA (2007). New insights into the enantioselectivity in the hydrogenation of prochiral ketones. Chem Commun (Camb) (23), 2381-2383.  
21-06-2007

DI TOMMASO D, French SA and 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.  
27-02-2007

Di Tommaso D, Stener M, Fronzoni G and Decleva P (2006). Conformational effects on circular dichroism in the photoelectron angular distribution. Chemphyschem vol. 7 (4), 924-934.  
10-04-2006

Stener M, Di Tommaso D, Fronzoni G, Decleva P and 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) 
14-01-2006

Di Tommaso D and Decleva P (2005). Branching ratio deviations from statistical behavior in core photoionization. J Chem Phys vol. 123 (6) 
08-08-2005

Giardini A, Catone D, Stranges S, Satta M, Tacconi M, Piccirillo S, Turchini S, Zema N, Contini G, Prosperi T, Decleva P, Di Tommaso D, Fronzoni G, Stener M, Filippi A and Speranza M (2005). Angle-resolved photoelectron spectroscopy of randomly oriented 3-hydroxytetrahydrofuran enantiomers. Chemphyschem vol. 6 (6), 1164-1168.  
13-06-2005

Stener M, Fronzoni G, DI TOMMASO D and 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.  
15-02-2004