Dr Devis Di Tommaso

Devis Di Tommaso
PhD MRSC

Senior Lecturer
Deputy Director of Graduate Studies

School of Physical and Chemical Sciences
Queen Mary University of London
www.qmul.ac.uk/spcs/staff/academics/profiles/devisditommaso.html
Centre for Chemical Research
Centre for Experimental and Applied Physics
ORCID Google Scholar X

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

solid heart iconPublications of specific relevance to the Centre for Chemical Research

2024

Relevant PublicationDesorption of rare earth elements (REEs) from schwertmannite under acid mine drainage (AMD) and AMD-seawater conditions
Gutiérrez-León J, Carrero S, Di Tommaso D, Toroz D, Fernández-Martínez A, Tapia AA, Lozano A, Pérez-López R, Soler JM and Cama J
Chemical Geology, Elsevier 
01-12-2024
bullet iconTuning the crystallinity of Cu-based electrocatalysts: Synthesis, structure, and activity towards the CO2 reduction reaction
Jeyachandran N, Yuan W, Li X, Muthuperiyanayagam A, Gardoni S, Feng J, Gao Q, Wilding M, Wells P, Di Tommaso D and Giordano C
Applied Materials Today, Elsevier vol. 41, 102466-102466.  
09-10-2024
bullet iconMetal nanoparticles encapsulation within multi-shell spongy-core porous microspheres for efficient tandem catalysis
Lu T, Lin W, Guo Y, Shao M, Bai Y, Tommaso DD, Wang X and Zhang X
Journal of Colloid and Interface Science, Elsevier vol. 679 (Pt A), 705-713.  
05-10-2024
bullet iconImpact of amorphous structure on CO2 electrocatalysis with Cu: A combined machine learning forcefield and DFT modelling approach
Muthuperiyanayagam A and Di Tommaso D
Electrochimica Acta, Elsevier vol. 507, 145188-145188.  
04-10-2024
Relevant PublicationZirconium-doped ultrathin copper nanowires for C1 and C2+ products in electrochemical CO2 reduction reaction
Lin W, Palma M and Di Tommaso D
Molecular Catalysis, Elsevier vol. 569, 114591-114591.  
02-10-2024
Relevant PublicationInvestigating the effect of Fe–N 5 configuration in the oxygen reduction reaction using N-heterocycle functionalized carbon nanotubes
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
Journal of Materials Chemistry A, Royal Society of Chemistry (Rsc) vol. 12 (41), 28074-28084.  
26-09-2024
bullet iconUnveiling Carbon Cluster Coating in Graphene CVD on MgO: Combining Machine Learning Force field and DFT Modeling.
Zhao Q, Nishihara H, Crespo-Otero R and Di Tommaso D
Acs Applied Materials & Interfaces, American Chemical Society 
20-09-2024
bullet iconSelective photocatalytic glucaric acid production from TEMPO-mediated glucose oxidation on alkalized carbon nitride
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
Applied Catalysis B: Environment and Energy, Elsevier vol. 360, 124526-124526.  
23-08-2024
bullet iconComputational screening of metalloporphyrin catalysts for the activation of carbon dioxide
Uddin AT, Zhao Q, Toroz D, Crespo-Otero R and Di Tommaso D
Molecular Catalysis, Elsevier vol. 565, 114386-114386.  
17-07-2024
bullet iconSynthesis of graphene mesosponge using CaO nanoparticles formed from CaCO3
Sunahiro S, Pirabul K, Pan Z, Yoshii T, Hayasaka Y, Zhao Q, Crespo-Otero R, Di Tommaso D, Kyotani T and Nishihara H
Catalysis Today, Elsevier, 114763-114763.  
26-04-2024
bullet iconMolecular graph transformer: stepping beyond ALIGNN into long-range interactions
Anselmi M, Slabaugh G, Crespo-Otero R and Di Tommaso D
Digital Discovery, Royal Society of Chemistry (Rsc) vol. 3 (5), 1048-1057.  
23-04-2024
bullet iconA thermodynamically favorable route to the synthesis of nanoporous graphene templated on CaO via chemical vapor deposition
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
Green Chemistry, Royal Society of Chemistry (Rsc) vol. 26 (10), 6051-6062.  
11-04-2024
bullet iconEnhanced photocatalytic water splitting with two-dimensional van der Waals heterostructures of BAs/WTeSe
Hanifan B, Jalil A, Ilyas SZ, Ghulam Nabi A and Di Tommaso D
Materials Advances, Royal Society of Chemistry (Rsc) vol. 5 (10), 4366-4377.  
04-04-2024
Relevant PublicationCopper Nanowires for Electrochemical CO2 Reduction Reaction
Lin W, Nabi AG, Palma M and Di Tommaso D
Acs Applied Nano Materials, American Chemical Society (Acs) 
29-02-2024
Relevant PublicationSolar-Driven Cellulose Photorefining into Arabinose over Oxygen-Doped Carbon Nitride
Wang J, Zhao Q, Kumar P, Zhao H, Jing L, Di Tommaso D, Crespo-Otero R, Kibria G and Hu J
Acs Catalysis, American Chemical Society (Acs) vol. 14 (5), 3376-3386.  
16-02-2024
Relevant PublicationMolecular engineering binuclear copper catalysts for selective CO2 reduction to C2 products
Zhao Q, Lei K, Xia BY, Crespo-Otero R and Di Tommaso D
Journal of Energy Chemistry, Elsevier vol. 93, 166-173.  
06-02-2024

2023

Relevant PublicationComparative Investigation of the Microstructure of MgCl2 Aqueous Solutions Using Different X‑ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations
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
The Journal of Physical Chemistry B, American Chemical Society (Acs) vol. 128 (1), 208-221.  
19-12-2023
Relevant PublicationThe impact of stoichiometry on the initial steps of crystal formation: Stability and lifetime of charged triple‐ion complexes
Koskamp JA, Seepma SYMH, Peters VFD, Toroz D, Di Tommaso D and Wolthers M
Chemistry - a European Journal, Wiley vol. 30 (20), e202303860-e202303860.  
08-12-2023
Relevant PublicationMolecular Insights into the Stability of Titanium in Electrolytes Containing Chlorine and Fluorine Ions
Meng X-Z, Li X-R, Li F, Yan H-J, Zhang Q-H, Wu L-K, Di Tommaso D and Cao F-H
Langmuir, American Chemical Society (Acs) vol. 39 (49), 17853-17861.  
30-11-2023
Relevant PublicationAdvanced Catalyst Design and Reactor Configuration Upgrade in Electrochemical Carbon Dioxide Conversion
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
Advanced Materials, Wiley vol. 35 (52), e2303052-e2303052.  
20-11-2023
Relevant PublicationSilicon Radical‐Induced CH4 Dissociation for Uniform Graphene Coating on Silica Surface
Pirabul K, Zhao Q, Pan Z, Liu H, Itoh M, Izawa K, Kawai M, Crespo‐Otero R, Di Tommaso D and Nishihara H
Small, Wiley vol. 20 (16), e2306325-e2306325.  
11-11-2023
bullet iconSilicon Radical‐Induced CH4 Dissociation for Uniform Graphene Coating on Silica Surface (Small 16/2024)
Pirabul K, Zhao Q, Pan Z, Liu H, Itoh M, Izawa K, Kawai M, Crespo‐Otero R, Di Tommaso D and Nishihara H
Small, Wiley vol. 20 (16) 
11-11-2023
Relevant PublicationSimulating excited states in metal organic frameworks: from light-absorption to photochemical CO2 reduction
Ingham M, Aziz A, Di Tommaso D and Crespo-Otero R
Materials Advances, Royal Society of Chemistry 
06-10-2023
Relevant PublicationCO2-mineralization and carbonation reactor rig: Design and validation for in situ neutron scattering experiments-Engineering and lessons learned
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
Review of Scientific Instruments, American Institute of Physics vol. 94 (9) 
01-09-2023
Relevant PublicationThe thermodynamic and mechanical properties of Earth-abundant metal ternary boride Mo 2 (Fe,Mn)B 2 solid solutions for impact- and wear-resistant alloys
Prysyazhnyuk P and Di Tommaso D
Materials Advances, Royal Society of Chemistry (Rsc) vol. 4 (17), 3822-3838.  
31-07-2023
Relevant PublicationThe role of copper in enhancing the performance of heteronuclear diatomic catalysts for the electrochemical CO2 conversion to C1 chemicals
Zhao Q, Crespo-Otero R and Di Tommaso D
Journal of Energy Chemistry, Elsevier vol. 85, 490-500.  
06-07-2023
Relevant PublicationCorrigendum to “Fine analysis of the component effect on the microstructure of LiCl solution” [J. Mol. Liquids 373 (2023) 121238]
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
Journal of Molecular Liquids, Elsevier vol. 381 
01-07-2023
Relevant PublicationStudy on the Structure vs Activity of Designed Non-Precious Metal electrocatalysts for CO2 Conversion
Yuan W, Jeyachandran N, Rao T, Ghulam Nabi A, Bisetto M, Di Tommaso D, Montini T and Giordano C
Materials Letters, Elsevier vol. 341 
16-03-2023
Relevant PublicationSingle-Atom Iridium on Hematite Photoanodes for Solar Water Splitting: Catalyst or Spectator?
Guo Q, Zhao Q, Crespo-Otero R, Di Tommaso D, Tang J, Dimitrov SD, Titirici MM, Li X and Jorge Sobrido AB
Journal of The American Chemical Society, American Chemical Society 
11-01-2023
Relevant PublicationFine analysis of the component effect on the microstructure of LiCl solution
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
Journal of Molecular Liquids, Elsevier vol. 373, 121238-121238.  
11-01-2023
bullet iconRevealing the elementary processes controlling the conversion of CO 2 to MgCO 3
Di Tommaso D, Chass G and Toroz D
Goldschmidt2023 abstracts. 
01-01-2023
Relevant PublicationAdsorption, activation, and conversion of carbon dioxide on small copper-tin nanoclusters
Muthuperiyanayagam A, Nabi AG, Zhao Q, ur-Rehman A and Di Tommaso D
Physical Chemistry Chemical Physics, Royal Society of Chemistry 
01-01-2023
bullet iconRare-earth-elements retention by oxyhydroxysulfates in an estuary impacted by Acid Mine Drainage
Gutiérrez-León J, Carrero S, Pérez López R, Di Tommaso D, Toroz D, Soler J and Cama J
Goldschmidt2023 abstracts. 
01-01-2023

2022

bullet iconOptimal Icosahedral Copper-based Bimetallic Clusters for the Selective Electrocatalytic CO2 Conversion to One Carbon Products
Nabi AG, Hussain A, Ur-Rehman A, Chass G and Di Tommaso D
Nanomaterials, Mdpi 
24-12-2022
bullet iconOptimal Icosahedral Copper-Based Bimetallic Clusters for the Selective Electrocatalytic CO2 Conversion to One Carbon Products
Nabi AG, Aman-ur-Rehman , Hussain A, Chass GA and Di Tommaso D
Nanomaterials, Mdpi vol. 13 (1) 
24-12-2022
bullet iconCorrection: Resolving nanoscopic structuring and interfacial THz dynamics in setting cements
Song FV, Yang B, Di Tommaso D, Donnan RS, Chass GA, Yada RY, Farrar DH and Tian KV
Materials Advances, Royal Society of Chemistry vol. 3 (20), 7673-7673.  
04-10-2022
bullet iconThe carbon chain growth during the onset of CVD graphene formation on γ-Al2O3 is promoted by unsaturated CH2 ends.
Zhao Q, Yamamoto M, Yamazaki K, Nishihara H, Crespo-Otero R and Di Tommaso D
Physical Chemistry Chemical Physics, Royal Society of Chemistry vol. 24 (38), 23357-23366.  
12-09-2022
bullet iconAb initio random structure searching and catalytic properties of copper-based nanocluster with Earth-abundant metals for the electrocatalytic CO2-to-CO conversion
Nabi AG, -ur-Rehman A, Hussain A and Di Tommaso D
Molecular Catalysis, Elsevier vol. 527, 112406-112406.  
05-06-2022
bullet iconResolving nanoscopic structuring and interfacial THz dynamics in setting cements
Song FV, Yang B, Di Tommaso D, Donnan RS, Chass GA, Yada RY, Farrar DH and Tian KV
Materials Advances, Royal Society of Chemistry 
16-05-2022
bullet iconA Database of Solution Additives Promoting Mg2+ Dehydration and the Onset of MgCO3 Nucleation
Toroz D, Song F, Uddin A, Chass GA and Di Tommaso D
Crystal Growth & Design, American Chemical Society (Acs) vol. 22 (5), 3080-3089.  
05-04-2022
bullet iconPorous Nanographene Formation on γ-Alumina Nanoparticles via Transition-Metal-Free Methane Activation
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
Chemical Science, Royal Society of Chemistry 
22-02-2022
bullet iconBridging atomistic simulations and thermodynamic hydration models of aqueous electrolyte solutions
Wang X, Clegg SL and Di Tommaso D
Journal of Chemical Physics, Aip Publishing vol. 156 (2) 
14-01-2022
bullet iconCorrection: New insights into the role of solution additive anions in Mg 2+ dehydration: implications for mineral carbonation
Toroz D, Song F, Chass GA and Di Tommaso D
Crystengcomm, Royal Society of Chemistry (Rsc) vol. 24 (43), 7686-7686.  
01-01-2022

2021

bullet iconSulfate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics
Midgley SD, Di Tommaso D, Fleitmann D and Grau-Crespo R
Acs Earth and Space Chemistry 
27-07-2021
bullet iconSynthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide
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
Journal of Materials Chemistry A, Royal Society of Chemistry 
01-06-2021
bullet iconEndohedral Filling Effects in Sorted and Polymer-Wrapped Single-Wall Carbon Nanotubes
Li H, Gordeev G, Toroz D, Di Tommaso D, Reich S and Flavel BS
Journal of Physical Chemistry C vol. 125 (13), 7476-7487.  
08-04-2021
bullet iconNew insights into the role of solution additive anions in Mg2+ dehydration: implications for mineral carbonation
Toroz D, Song FV, Chass GA and Di Tommaso D
Crystengcomm 
10-03-2021

2020

bullet iconThe effect of the oxidation state of the metal center in metalloporphyrins on the electrocatalytic CO2-to-CO conversion: A density functional theory study
Cove H, Toroz D and Di Tommaso D
Molecular Catalysis, Elsevier vol. 498 
17-10-2020
bullet iconHydrogen‐Bond Structure and Low‐Frequency Dynamics of Electrolyte Solutions: Hydration Numbers from ab Initio Water Reorientation Dynamics and Dielectric Relaxation Spectroscopy
Kim S, Wang X, Jang J, Eom K, Clegg SL, Park G and Di Tommaso D
Chemphyschem, Wiley vol. 21 (20), 2334-2346.  
30-09-2020
bullet iconDensity functional theory based molecular dynamics study of solution composition effects on the solvation shell of metal ions.
Wang X, Toroz D, Kim S, Clegg SL, Park G-S and Di Tommaso D
Physical Chemistry Chemical Physics, Royal Society of Chemistry vol. 22 (28), 16301-16313.  
22-07-2020
bullet iconIron porphyrin-derived ordered carbonaceous frameworks
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
Catalysis Today, Elsevier 
17-07-2020

2019

bullet iconHydration numbers from ab initio water reorientation dynamics
Kim S, Jang J, Eom K, Di Tommaso D and Park G-S
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. vol. 00, 1-2.  
21-10-2019
bullet iconReconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth
Koskamp JA, Ruiz-Hernandez SE, Di Tommaso D, Elena AM, De Leeuw NH and Wolthers M
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
bullet iconSolid and Aqueous Speciation of Yttrium in Passive Remediation Systems of Acid Mine Drainage
Lozano A, Fernández-Martínez A, Ayora C, Di Tommaso D, Poulain A, Rovezzi M and Marini C
Environmental Science and Technology vol. 53 (19), 11153-11161.  
22-08-2019
bullet iconThe full dynamics of energy relaxation in large organic molecules: from photo-excitation to solvent heating
Balevičius Jr V, Wei T, Di Tommaso D, Abramavicius D, Hauer J, Polívka T and Duffy CDP
Chemical Science, Royal Society of Chemistry (Rsc) 
02-04-2019
bullet iconMolecular modelling of the heat capacity and anisotropic thermal expansion of nanoporous hydroxyapatite
Honório T, Lemaire T, Tommaso DD and Naili S
Materialia, Elsevier Bv vol. 5, 100251-100251.  
13-02-2019
bullet iconPrediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry.
Redivo L, Anastasiadi R-M, Pividori M, Berti F, Peressi M, Di Tommaso D and Resmini M
Phys Chem Chem Phys 
15-01-2019
bullet iconInteratomic potentials of mg ions in aqueous solutions: Structure and dehydration kinetics
Zhang X, Alvarez-Lloret P, Chass GA and Di Tommaso D
GMDM 2018. vol. 31 (2), 275-287.  
01-01-2019

2018

bullet iconWater oxidation catalysed by quantum-sized BiVO4
del Olmo L, DOMMETT M, Haga Oevreeide I, Walsh A, DI TOMMASO D and CRESPO OTERO R
Journal of Materials Chemistry A, Royal Society of Chemistry (48) 
26-11-2018
bullet iconAnomalous water and ion dynamics in hydroxyapatite mesopores
Honorio T, Lemaire T, Di Tommaso D and Naili S
Computational Materials Science vol. 156, 26-34.  
22-09-2018
bullet iconRole of Impurities in the Kinetic Persistence of Amorphous Calcium Carbonate: A Nanoscopic Dynamics View
Koishi A, Fernandez-Martinez A, Ruta B, Jimenez-Ruiz M, Poloni R, Di Tommaso D, Zontone F, Waychunas GA and Montes-Hernandez G
Journal of Physical Chemistry C vol. 122 (29), 16983-16991.  
07-07-2018
bullet iconSolvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study
GAINES E and DI TOMMASO D
Pharmaceutics, Mdpi Ag vol. 10 (1), 12-12.  
23-01-2018

2017

bullet iconFrom atomistic structure to thermodynamics and mechanical properties of epoxy/clay nanocomposites: Investigation by molecular dynamics simulations
Vo VS, Nguyen VH, Mahouche-Chergui S, Carbonnier B, Di Tommaso D and Naili S
Computational Materials Science vol. 139, 191-201.  
01-11-2017
bullet iconIs fast relaxation water really a free water?
Jeong JY, Jang J, Patra A, Eom K, Park I, Yang Y, Kim S, Di Tommaso D and Park GS
2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz). 
12-10-2017
bullet iconDetection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study
Mancardi G, Hernandez Tamargo CE, Di Tommaso D and de Leeuw NH
J. Mater. Chem. B 
21-07-2017
bullet iconAnisotropic diffusion of water molecules in hydroxyapatite nanopores
Prakash M, Lemaire T, Caruel M, Lewerenz M, de Leeuw NH, Di Tommaso D and Naili S
Physics and Chemistry of Minerals vol. 44 (7), 509-519.  
01-07-2017
bullet iconMolecular 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
Di Tommaso D, Prakash M, Lemaire T, Lewerenz M, De Leeuw NH and Naili S
Crystals vol. 7 (2) 
18-02-2017
bullet iconTransport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach
Prakash M, Lemaire T, Di Tommaso D, de Leeuw N, Lewerenz M, Caruel M and Naili S
Applied Surface Science 
07-02-2017

2016

bullet iconPeriodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study
Tian KV, Mahmoud MZ, Cozza P, Licoccia S, Fang D-C, Di Tommaso D, Chass GA and Greaves GN
Journal of Non-Crystalline Solids, Elsevier 
07-07-2016
bullet iconThe role of solvent in the self-assembly of m -aminobenzoic acid: a density functional theory and molecular dynamics study
Gaines E, Maisuria K and Di Tommaso D
Crystengcomm, Royal Society of Chemistry (Rsc) vol. 18 (16), 2937-2948.  
01-01-2016

2015

bullet iconSimulations Reveal the Role of Composition into the Atomic-Level Flexibility of Bioactive Glass Ionomer Cements
Tian T, Chass G and DI TOMMASO D
Physical Chemistry Chemical Physics, Royal Society of Chemistry 
17-11-2015
bullet iconProperties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations
Pham TT, Lemaire T, Capiez-Lernout E, Lewerenz M, To Q-D, Christie JK, Di Tommaso D, de Leeuw NH and Naili S
Theoretical Chemistry Accounts, Springer Nature vol. 134 (5) 
16-04-2015

2014

bullet iconDensity functional theory study of the oligomerization of carboxylic acids.
Di Tommaso D and Watson KL
J Phys Chem A vol. 118 (46), 11098-11113.  
20-11-2014
bullet iconModelling the effects of salt solutions on the hydration of calcium ions.
Di Tommaso D, Ruiz-Agudo E, de Leeuw NH, Putnis A and Putnis CV
Phys Chem Chem Phys vol. 16 (17), 7772-7785.  
07-05-2014

2013

bullet iconNanoscale chains control the solubility of phosphate glasses for biomedical applications.
Christie JK, Ainsworth RI, Di Tommaso D and de Leeuw NH
J Phys Chem B vol. 117 (36), 10652-10657.  
12-09-2013
bullet iconThe molecular self-association of carboxylic acids in different solvation environments: Testing the validity of the link hypothesis using a quantum mechanical continuum solvation approach
DI TOMMASO D
Crystengcomm vol. 15, 6564-6577.  
19-06-2013
bullet iconVariations in calcite growth kinetics with surface topography: Molecular dynamics simulations and process-based growth kinetics modelling
Wolthers M, DI TOMMASO D, Du Z and de Leeuw NH
Crystengcomm vol. 15, 5506-5514.  
30-05-2013
bullet iconDensity functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water.
Haider S, Di Tommaso D and de Leeuw NH
Phys Chem Chem Phys vol. 15 (12), 4310-4319.  
28-03-2013
bullet iconThe molecular self-association of carboxylic acids in solution: testing the validity of the link hypothesis using a quantum mechanical continuum solvation approach
Di Tommaso D
Crystengcomm, Royal Society of Chemistry (Rsc) vol. 15 (33), 6564-6577.  
01-01-2013
bullet iconModelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials
DI TOMMASO D, Ainsworth RI, Tang E and de Leeuw NH
Journal of Material Chemistry B, Royal Society of Chemistry vol. 1, 5054-5066.  
01-01-2013

2012

bullet iconPolarizable force field development and molecular dynamics study of phosphate-based glasses.
Ainsworth RI, Di Tommaso D, Christie JK and de Leeuw NH
J Chem Phys vol. 137 (23) 
21-12-2012
bullet iconCalcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface.
Wolthers M, Di Tommaso D, Du Z and de Leeuw NH
Phys Chem Chem Phys vol. 14 (43), 15145-15157.  
21-11-2012
bullet iconFollowing the creation of active gold nanocatalysts from diphosphine molecular clusters
Kilmartin J, Sarip R, Grau-Crespo R, DI TOMMASO D, Hogarth G, Prestipino C and Sankar G
Acs Catalysis, American Chemical Society vol. 2 (6), 957-963.  
18-04-2012
bullet iconDensity functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials
DI TOMMASO D, Ruiz-Hernandez S, Du Z and de Leeuw NH
Rsc Advances vol. 2, 4664-4674.  
10-04-2012
bullet iconThe effects of ligand variation on enantioselective hydrogenation catalysed by RuH2(diphosphine)(diamine) complexes.
Chen H-YT, Di Tommaso D, Hogarth G and Catlow CRA
Dalton Trans vol. 41 (6), 1867-1877.  
14-02-2012

2011

bullet iconA density functional theory study of structural, mechanical and electronic properties of crystalline phosphorus pentoxide.
Ainsworth RI, Di Tommaso D and de Leeuw NH
J Chem Phys vol. 135 (23) 
21-12-2011
bullet iconCorrelating Enantioselectivity with Activation Energies in the Asymmetric Hydrogenation of Acetophenone Catalysed by Noyori-Type Complexes
Chen H-YT, Di Tommaso D, Hogarth G and Catlow CRA
Catalysis Letters, Springer Nature vol. 141 (12), 1761-1766.  
04-10-2011
bullet icontrans-Fe(II)(H)2(diphosphine)(diamine) complexes as alternative catalysts for the asymmetric hydrogenation of ketones? A DFT study.
Chen H-YT, Di Tommaso D, Hogarth G and Catlow CRA
Dalton Trans vol. 40 (2), 402-412.  
14-01-2011

2010

bullet iconAccuracy of the microsolvation-continuum approach in computing the pK(a) and the free energies of formation of phosphate species in aqueous solution.
Tang E, Di Tommaso D and de Leeuw NH
Phys Chem Chem Phys vol. 12 (41), 13804-13815.  
07-11-2010
bullet iconFirst principles simulations of the structural and dynamical properties of hydrated metal ions Me2+ and solvated metal carbonates (Me = Ca, Mg and Sr)
DI TOMMASO D and de Leeuw NH
Crystal Growth and Design vol. 10, 4292-4302.  
01-09-2010
bullet iconAn ab initio molecular dynamics study of bioactive phosphate glasses
Tang E, DI TOMMASO D and de Leeuw NH
Advanced Engineering Materials, Wiley Online vol. 12 (7), B331-B338.  
22-07-2010
bullet iconInteractions between organophosphonate-bearing solutions and {1014} calcite surfaces. An Atomic Force Microscopy and First-Principles Molecular Dynamics Study.
Ruiz-Agudo E, DI TOMMASO D, Putnis CV, de Leeuw NH and Putnis A
Cryst. Growth Des. vol. 10, 3022-3035.  
04-06-2010
bullet iconStructure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations.
Di Tommaso D and de Leeuw NH
Phys Chem Chem Phys vol. 12 (4), 894-901.  
28-01-2010
bullet iconModelling the nucleation of metal carbonates: The importance of the hydration shell in the monomer formation
Di Tommaso D and de Leeuw NH
GEOCHIMICA ET COSMOCHIMICA ACTA. vol. 74 (12), A236-A236.  
01-01-2010

2009

bullet iconTheoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions
DI TOMMASO D and de Leeuw NH
Geochimica Et Cosmochimica Acta vol. 73, 5394-5405.  
15-09-2009
bullet iconConformational effects in photoelectron circular dichroism of alaninol.
Turchini S, Catone D, Contini G, Zema N, Irrera S, Stener M, Di Tommaso D, Decleva P and Prosperi T
Chemphyschem vol. 10 (11), 1839-1846.  
03-08-2009
bullet iconChemInform Abstract: Computer Modelling in Solid‐State Chemistry
Catlow CRA, Hamad S, di Tommaso D, Sokol AA and Woodley SM
Cheminform, Wiley vol. 40 (29), no-no.  
29-06-2009
bullet iconHydrogen transfer and hydration properties of H(n)PO4(3-n) (n=0-3) in water studied by first principles molecular dynamics simulations.
Tang E, Di Tommaso D and de Leeuw NH
J Chem Phys vol. 130 (23) 
21-06-2009
bullet iconMeHCO3+ and MeCO3 (Me = Ca and Mg) species in aqueous solution: Insights from quantum mechanical calculations
Di Tommaso D and de Leeuw NH
GEOCHIMICA ET COSMOCHIMICA ACTA. vol. 73 (13), A294-A294.  
01-01-2009

2008

bullet iconThe onset of calcium carbonate nucleation: a density functional theory molecular dynamics and hybrid microsolvation/continuum study.
Di Tommaso D and de Leeuw NH
J Phys Chem B vol. 112 (23), 6965-6975.  
12-06-2008
bullet iconComputational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts.
Di Tommaso D, French SA, Zanotti-Gerosa A, Hancock F, Palin EJ and Catlow CRA
Inorg Chem vol. 47 (7), 2674-2687.  
07-04-2008
bullet iconA multilateral mechanistic study into asymmetric transfer hydrogenation in water.
Wu X, Liu J, Di Tommaso D, Iggo JA, Catlow CRA, Bacsa J and Xiao J
Chemistry vol. 14 (25), 7699-7715.  
01-01-2008
bullet iconThe onset of calcium carbonate nucleation: A computational study
Di Tommaso D and de Leeuw N
GEOCHIMICA ET COSMOCHIMICA ACTA. vol. 72 (12), A219-A219.  
01-01-2008

2007

bullet iconChapter 11
Catlow CRA, Hamad S, Tommaso DD, Sokol AA and Woodley SM
In Turning Points in Solid-State, Materials and Surface Science, Royal Society of Chemistry (Rsc) 180-207.  
30-11-2007
bullet icon2-amino-1-propanol versus 1-amino-2-propanol: valence band and C 1s core-level photoelectron spectra.
Catone D, Turchini S, Contini G, Zema N, Irrera S, Prosperi T, Stener M, Di Tommaso D and Decleva P
J Chem Phys vol. 127 (14) 
14-10-2007
bullet iconNew insights into the enantioselectivity in the hydrogenation of prochiral ketones.
French SA, Di Tommaso D, Zanotti-Gerosa A, Hancock F and Catlow CRA
Chem Commun (Camb) (23), 2381-2383.  
21-06-2007
bullet iconThe H2-hydrogenation of ketones catalysed by ruthenium(II) complexes. A density functional theory study
DI TOMMASO D, French SA and Catlow CRA
Journal of Molecular Structure: Theochem vol. 812, 39-49.  
27-02-2007

2006

bullet iconConformational effects on circular dichroism in the photoelectron angular distribution.
Di Tommaso D, Stener M, Fronzoni G and Decleva P
Chemphyschem vol. 7 (4), 924-934.  
10-04-2006
bullet iconTheoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers.
Stener M, Di Tommaso D, Fronzoni G, Decleva P and Powis I
J Chem Phys vol. 124 (2) 
14-01-2006

2005

bullet iconBranching ratio deviations from statistical behavior in core photoionization.
Di Tommaso D and Decleva P
J Chem Phys vol. 123 (6) 
08-08-2005
bullet iconAngle-resolved photoelectron spectroscopy of randomly oriented 3-hydroxytetrahydrofuran enantiomers.
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
Chemphyschem vol. 6 (6), 1164-1168.  
13-06-2005

2004

bullet iconDensity functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane
Stener M, Fronzoni G, DI TOMMASO D and Decleva P
Journal of Chemical Physics vol. 120, 3284-3284.  
15-02-2004

Grants

solid heart iconGrants of specific relevance to the Centre for Chemical Research
solid heart iconOptimizing CO2 mineralization: from atomistic detail to reactor design
Devis Di Tommaso and Gregory Chass
£349,105 Leverhulme Trust
01-05-2024 - 30-09-2027
solid heart iconRS International Exchange scheme: Tungsten-free superhard materials: Earth-abundant metal ternary borides solid solutions
Devis Di Tommaso
£11,000 Royal Society
01-11-2023 - 31-10-2025

solid heart iconFirst-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
solid heart iconPAK UK Education Gateway Mobility Partnership for Faculty
Alan 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
solid heart iconAmorphous Nanocatalysts for CO2 Reduction Reaction
Devis Di Tommaso
£2,495 RSC The Royal Society of Chemistry
01-07-2021 - 30-09-2021
solid heart iconDevelopment of ordered metal/carbon catalysts by cooperation of theoretical calculation and experiment
Devis Di Tommaso and Rachel Crespo Otero
£11,600 Royal Society
18-03-2020 - 31-08-2023
solid heart iconFundamental Studies of Mineral Carbonation with Application to CO2 Sequestration
Devis Di Tommaso and Gregory Chass
£384,000 EU European Commission - Other
01-10-2019 - 31-03-2023
solid heart iconThe Role of Solution Chemistry in Controlling the Dehydration of Magnesium Ions
Devis Di Tommaso
£1,680 RSC The Royal Society of Chemistry
18-06-2018 - 17-08-2018