Queen Mary, University of London

Devis Di Tommaso
research group

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Welcome

The research group of Dr. Devis Di Tommaso, a Royal Society Industry Fellow and Lecturer in the School of Biological and Chemical Sciences at the Queen Mary, University of London, focuses on the development and application of computational chemistry techniques to solve a wide range of problems in Physical and Materials Chemistry.

We are particularly interested in modelling processes of crystal nucleation and growth of organic and inorganic materials from complex solutions. Our aim is to understand how the chemistry of solution (nature of the solvent and type and concentration of solution additive) controls the kinetics of crystal growth and the process of polymorph selection during crystallization from solution.

We employ a variety of theoretical techniques including electronic structure methods, first principles and classical dynamics, and continuum approaches and we make extensive use of supercomputing facilities.



For more details see the Research section of the website.


News

2017-02-10 Our paper on the effect of nanoconfinement and solution composition on the surface reactivity of hydroxyapatite has been has been accepted in Crystals

2017-02-07 Our paper on molecular approaches to study water molecules confined between hydroxyapaptite surfaces in collaboration with the groups of Professor Salah Naili (University Paris-Est Creteil) and Professor Nora de Leeuw (Cardiff University) has been accepted in Applied Surface Science

2017-01-30 Our paper on the anisotropic diffusion of water in hydroxyapatite nanopores in collaboration with the groups of Professor Salah Naili (University Paris-Est Creteil) and Professor Nora de Leeuw (Cardiff University) has been accepted in Physics and Chemistry of Minerals

2016-11-25 Devis has given a talk at the 2016 Granada-Munster Discussion Meeting On Crystal Growth and Biomineralization at University of Munster, "Molecular dynamics simulations of hydroxyapatite nanopores in contact with electrolyte solutions"

2016-11-25 Etienne has given a talk at the 2016 Granada-Munster Discussion Meeting On Crystal Growth and Biomineralization at University of Munster, "Molecular aggregation and surface reactivity of meta-aminobenzoic acid studied using ab-initio and molecular dynamics methods"

2016-10-18 We are currently advertising international PhD scholarship opportunities in the group to start in 2017. Examples of relevant schemes include the China Scholarship Scheme (CSC), Consejo Nacional de Ciencia y Tecnologia (CONACYT) and Commonwealth Scholarships. If you are interested please see opportunities

2016-06-28 Etienne has given a talk at the joint CGOM12/BACG2016 conference at University of Leeds, "The role of solvent in the self-assembly of m-aminobenzoic acid: a DFT and molecular dynamics study"

2016-06-23 Our paper on the comparison between periodic- and cluster-models to compute glass structure and properties of glasses has been accepted in the Journal of Non-Crystalline Solids

2016-04-06 Etienne has given a talk at the UK's HEC Materials Chemistry Consortium conference at Cardiff University, "The role of solvent in the self-assembly of m-aminobenzoic acid: a DFT and molecular dynamics study"

2016-04-06 Devis has given a talk at the 2016 BCA Spring Meeting at University of Nottingham, "Modelling the nucleation and growth of organic and inorganic crystals"

2016-15-03 Opportunities for PhD studentship currently available: We are looking for an outstanding candidate (must be Pakistani national) for a Queen Mary - Higher Education Commission PhD studentship. General information can be found here. Before applying, please send a CV and any questions to Devis Di Tommaso.

2016-03-15 Congratulations to Etienne for his publication in CrystEngComm on the role of solvent in the early stages of organic molecules crystallization.

2015-11-27 Devis has given a talk at the 2015 Granada-Munster Discussion Meeting On Crystal Growth and Biomineralization at University of Granada, "Structural and Spectroscopic Properties of Water around Magnesium Ions"

2015-11-12 Our paper on the predisposed flexibility of bioactive glass ionomer cements has been accepted in Physical Chemistry Chemical Physics

2015-06-22 Congratulations to Etienne for receiving 2nd Poster Prize award at the 2015 annual conference of the "British Association for Crystal Growth".

2015-03-20 Our paper on the properties of water confined in hydroxy-apatite nanopores in collaboration with the groups of Professor Salah Naili (University Paris-Est Creteil) and Professor Nora de Leeuw (Cardiff University) has been accepted in Theoretical Chemistry Accounts

2015-02-04 Devis Di Tommaso is the organizer of the 46th British Association for Crystal Growth conference, which will be held at Queen Mary (21-23 June 2015). Enquiries may be addressed to Dr Di Tommaso.

2014-12-15 Possible PhD position funded by the Materials Research Institute of Queen Mary. Informal enquiries may be addressed to Dr Di Tommaso.

2014-11-26 Devis has given a talk at the 2014 Granada-Munster Discussion Meeting On Crystal Growth and Biomineralization at University of Munster, "Modelling processes of solvent exchange on metals ions and molecular self-association from solution"

2014-10-30 Our paper on the formation of oligomers of carboxylic clusters from solution has been accepted in the Journal Physical Chemistry A

2014-10-28 Devis has given an invited talk at the School of Physics and Astronomy of Queen Mary, "Modelling processes of solvent exchange on metals ions and molecular self-association from solution"

2014-10-24 Devis has given an invited talk at the School of Mathematics and Physics of Queen's Belfast University, "Modelling processes of solvent exchange on metals ions and molecular self-association from solution"

2014-10-16 Devis has given an invited talk at the Thomas Young Centre Welcome Day at Queen Mary, "Modelling processes of solvent exchange on metals ions and molecular self-association from solution"

2014-08-05 Our group is now a member of the Thomas Young Centre, the London Centre for the Theory and Simulation of Materials

2014-08-01 Devis has given a talk at the Recent Appointees in Materials Modelling (RAMM) conference at Imperial College London, "The Effects of Surface Topography and Solution Composition on the Hydration of Calcium Ions"

2014-07-14 Devis has given a talk at the 45th British Association for Crystal Growth annual conference in Leeds, "Modelling the Crystallization of Organic Molecules from Solution"

2014-07-13 Devis is now a member of the British Association for Crystal Growth committee

2014-05-26 Devis has given an invited talk at at the CECAM workshop in Lugano, "The Thermodynamic Stability of Organic Clusters Computed Using a Quantum Mechanical Continuum Solvation Approach"

2014-05-25 Devis is an invited speaker at the CECAM workshop Molecular Simulations of Crystallization from Solution in Lugano, Switzerland

2014-05-16 Devis has given an invited talk at University of Cardiff, "The Thermodynamic Stability of Organic Clusters Computed Using a Quantum Mechanical Continuum Solvation Approach"

2014-03-06 Our paper on the effects of electrolytes on the hydration properties of calcium ions has been accepted in Physical Chemistry Chemical Physics

2014-10-05 Devis has given an invited talk at Queen Mary University of London, "Computational Chemistry Applied to Catalysis, Amorphous Materials and Crystal Growth: From Rationalization to Prediction"

2013-10-05 Our group is now a member of the HPC Material Chemistry Consortium

2013-10-05 Devis has given a talk at HPC Material Chemistry Consortium, "In Silico Prediction of Crystal Polymorphism during Nucleation from Solution"


The School of Biological and Chemical Sciences, Queen Mary, University of London, Mile End Road, London E1 4NS, UK
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