Dr Devis Di Tommaso
Senior Lecturer
Deputy Director of Graduate Studies
School of Physical and Chemical Sciences
Queen Mary University of London
Queen Mary University of London
Research
Computational chemistry, Theoretical catalysis, CO2 conversion, Machine learning, Nucleation and growth
Interests
Dr. Devis Di Tommaso is a Senior Lecturer at the School of Physical and Chemical Sciences at Queen Mary University of London. His research expertise includes:Development and application of computational chemistry techniques: Dr. Di Tommaso’s group focuses on employing computational chemistry to address various problems in Physical and Materials Chemistry.
Crystal nucleation and growth: A significant part of his research is dedicated to modeling the processes of crystal nucleation and growth of organic and inorganic materials from complex solutions.
Theoretical techniques: His work involves a range of theoretical methods, including electronic structure methods, first principles and classical dynamics, and continuum approaches1.
Supercomputing: Dr. Di Tommaso and his team make extensive use of supercomputing facilities to conduct their research.
Mineral Carbonation and CO2 Utilization: His group also investigates mineral carbonation with applications to CO2 utilization, aiming to convert CO2 into value-added chemicals and materials2.
Electrocatalytic reduction of CO2: They provide theoretical insights into the electrocatalytic reduction of CO2, which is crucial for environmental sustainability.
Solution thermodynamics: Bridging molecular and macroscopic models of solution thermodynamics is another area of focus2.
Dr. Di Tommaso’s work is highly interdisciplinary, combining elements of computational chemistry, materials science, and environmental studies to tackle some of the pressing issues related to materials synthesis and environmental sustainability. His contributions to the field are recognized through various publications and collaborative projects.
Publications
Publications of specific relevance to the Centre for Chemical Research2024
Lin W, Palma M and Di Tommaso D (2024). Zirconium-doped ultrathin copper nanowires for C1 and C2+ products in electrochemical CO2 reduction reaction. Molecular Catalysis, Elsevier vol. 569 01-12-2024
Jeyachandran N, Yuan W, Li X, Muthuperiyanayagam A, Gardoni S, Feng J, Gao Q, Wilding M, Wells P, Di Tommaso D and Giordano C (2024). Tuning the crystallinity of Cu-based electrocatalysts: Synthesis, structure, and activity towards the CO2 reduction reaction. Applied Materials Today, Elsevier vol. 41 01-12-2024
Lu T, Lin W, Guo Y, Shao M, Bai Y, Tommaso DD, Wang X and Zhang X (2024). Metal nanoparticles encapsulation within multi-shell spongy-core porous microspheres for efficient tandem catalysis. Journal of Colloid and Interface Science, Elsevier vol. 679 (Pt A), 705-713. 05-10-2024
Muthuperiyanayagam A and Di Tommaso D (2024). Impact of amorphous structure on CO2 electrocatalysis with Cu: A combined machine learning forcefield and DFT modelling approach. Electrochimica Acta, Elsevier vol. 507, 145188-145188. 04-10-2024
Zhao Q, Nishihara H, Crespo-Otero R and Di Tommaso D (2024). Unveiling Carbon Cluster Coating in Graphene CVD on MgO: Combining Machine Learning Force field and DFT Modeling. ACS Applied Materials & Interfaces, American Chemical Society 20-09-2024
Wang J, Zhao Q, Li Z, Xiao Y, Zhang X, Zhong N, Zhao H, Jing L, Di Tommaso D, Crespo-Otero R, Kibria G and Hu J (2024). Selective photocatalytic glucaric acid production from TEMPO-mediated glucose oxidation on alkalized carbon nitride. Applied Catalysis B: Environment and Energy, Elsevier vol. 360, 124526-124526. 23-08-2024
Uddin AT, Zhao Q, Toroz D, Crespo-Otero R and Di Tommaso D (2024). Computational screening of metalloporphyrin catalysts for the activation of carbon dioxide. Molecular Catalysis, Elsevier vol. 565, 114386-114386. 17-07-2024
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 vol. 93, 166-173. 01-06-2024
Sunahiro S, Pirabul K, Pan Z, Yoshii T, Hayasaka Y, Zhao Q, Crespo-Otero R, Di Tommaso D, Kyotani T and Nishihara H (2024). Synthesis of graphene mesosponge using CaO nanoparticles formed from CaCO3. Catalysis Today, Elsevier, 114763-114763. 26-04-2024
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
Koskamp JA, Seepma SYMH, Peters VFD, Toroz D, Di Tommaso D and Wolthers M (2024). The impact of stoichiometry on the initial steps of crystal formation: Stability and lifetime of charged triple‐ion complexes. Chemistry - A European Journal, Wiley vol. 30 (20) 20-02-2024
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, American Chemical Society (ACS) vol. 14 (5), 3376-3386. 16-02-2024
Li Q, Zhao Q, Pedersen A, Zhang M, Lin Z, Xu Y, Cullen PL, Sapelkin A, Di Tommaso D, Titirici M-M and Jones CR (2024). Investigating the effect of Fe–N 5 configuration in the oxygen reduction reaction using N-heterocycle functionalized carbon nanotubes. Journal of Materials Chemistry A, Royal Society of Chemistry (RSC) vol. 12 (41), 28074-28084. 01-01-2024
Hanifan B, Jalil A, Ilyas SZ, Ghulam Nabi A and Di Tommaso D (2024). Enhanced photocatalytic water splitting with two-dimensional van der Waals heterostructures of BAs/WTeSe. Materials Advances, Royal Society of Chemistry (RSC) vol. 5 (10), 4366-4377. 01-01-2024
Pirabul K, Zhao Q, Sunahiro S, Pan Z-Z, Yoshii T, Hayasaka Y, Hoi-Sing Pang E, Crespo-Otero R, Di Tommaso D, Kyotani T and Nishihara H (2024). A thermodynamically favorable route to the synthesis of nanoporous graphene templated on CaO via chemical vapor deposition. Green Chemistry, Royal Society of Chemistry (RSC) vol. 26 (10), 6051-6062. 01-01-2024
Anselmi M, Slabaugh G, Crespo-Otero R and Di Tommaso D (2024). Molecular graph transformer: stepping beyond ALIGNN into long-range interactions. Digital Discovery, Royal Society of Chemistry (RSC) vol. 3 (5), 1048-1057. 01-01-2024
2023
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
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
Pirabul K, Zhao Q, Pan 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 vol. 20 (16), e2306325-e2306325. 11-11-2023
Pirabul K, Zhao Q, Pan 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 16/2024). Small, Wiley vol. 20 (16) 11-11-2023
Ingham M, Aziz A, Di Tommaso D and Crespo-Otero R (2023). Simulating excited states in metal organic frameworks: from light-absorption to photochemical CO06-10-2023
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 CO16-03-2023
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
Di Tommaso D, Chass G and Toroz D (2023). Revealing the elementary processes controlling the conversion of CO 2 to MgCO 3. Goldschmidt2023 abstracts. 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
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
Gutiérrez-León J, Carrero S, Pérez López R, Di Tommaso D, Toroz D, Soler J and Cama J (2023). Rare-earth-elements retention by oxyhydroxysulfates in an estuary impacted by Acid Mine Drainage. Goldschmidt2023 abstracts. 01-01-2023
2022
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 CO24-12-2022
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
2021
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
2020
Cove H, Toroz D and Di Tommaso D (2020). The effect of the oxidation state of the metal center in metalloporphyrins on the electrocatalytic CO17-10-2020
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
2019
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
2018
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
2017
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
2016
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
2015
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
2014
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
2013
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
2012
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
2011
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
2010
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
2009
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
2008
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
2007
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
2006
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
2005
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
2004
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
Grants
Grants of specific relevance to the Centre for Chemical ResearchOptimizing CO2 mineralization: from atomistic detail to reactor designDevis Di Tommaso and Gregory Chasse
£349,105 Leverhulme Trust (01-05-2024 - 30-09-2027)
RS International Exchange scheme: Tungsten-free superhard materials: Earth-abundant metal ternary borides solid solutionsDevis Di Tommaso
£11,000 Royal Society (01-11-2023 - 31-10-2025)
First-principles design of porous nanographene formation on metal oxides (Laibah Abubakr)Devis Di Tommaso
£3,203 RSC The Royal Society of Chemistry (17-06-2024 - 09-08-2024)
PAK UK Education Gateway Mobility Partnership for FacultyAlan Drew, Maria Crespo Ribadeneyra, Annalisa Bruno, Devis Di Tommaso, Edo Boek, Mahdieh Sadabadi, Paul Balcombe and Christopher Jones
£26,500 British Council (01-04-2023 - 30-06-2024)
Fundamental Studies of Mineral Carbonation with Application to CO2 SequestrationDevis Di Tommaso and Gregory Chasse
£384,000 EU European Commission - Other (01-10-2019 - 31-03-2023)