Dr Devis Di Tommaso

Profile

Devis studied Chemistry at the University of Trieste and graduated summa cum laude in 2002. He carried out his doctoral studies in the Theoretical Chemistry group headed by Professor Piero Decleva and, in 2006, he successfully defended the Ph.D. thesis with a work on the application and development of density functional theory methods for the study of molecular photoionization processes.

In 2006, Devis conducted postdoctoral research at the Royal Institution of Great Britain in the group of Professor Richard Catlow , where his work focused on theoretical catalysis. As part of a Marie-Curie research and training network, in 2007 he moved to University College London in the group of Professor Nora de Leeuw to work on the development and application of computer simulation methods to investigate the nucleation and growth of metal carbonates from solution. In January 2012 he was awarded a Royal Society Industry Fellowship.

Devis joined Queen Mary in September 2013. He was promoted to Senior Lecturer (Associate Professor) in 2020. Devis group works in the development and application of computational chemistry methods, including machine learning, on topic related to CO₂ conversion to value-added chemicals and materials.

Undergraduate Teaching

• Essential Skills for Chemists (Tutorials) (CHE100)
• Introduction to Physical Chemistry (CHE114)
• Physical and Quantum Chemistry (CHE204B)
• Computational Chemistry (CHE305U)
• Chemistry Research Project and Chemistry Investigative Project (CHE600 and CHE601)
• Chemical Research Project (CHE700)

Research

Research Interests:

I work in the field of computational chemistry, where I have both developed and applied computer modelling techniques (quantum chemistry, first principles and classical molecular dynamics, interatomic potential methods) to a wide range of problems in physical and materials chemistry.

These include:

• Processes of crystal growth and nucleation
• Parameterization of force fields
• Amorphous materials
• Catalysis
• Molecular spectroscopy
• Photoionization

My current research interests are described in brief below:

(1) The role of solution chemistry in controlling the polymorphism of organic crystals

Polymorphism (the ability of a molecule to crystallize in more than one form) is one of the major problems in the preparation of active pharmaceutical ingredients.

Polymorph control is usually achieved by changing the nature of the solvent or through the addition of additives, but this approach is, by and large, empirical, non-predictive, and still heavily dependent on trial and error.

We develop state-of-the-art computational chemistry techniques, based on quantum mechanical continuum solvation models, first principles and classical molecular dynamics, to simulate the processes of self-association, nucleation and growth of organic molecules from solution and at the liquid-solid interface.

Our aim is understand how the solution chemistry (nature of the solvent and type and concentration of solution additive) controls the process of polymorph selection during crystallization from solution. This project is funded through an Industry Fellowship from the Royal Society and is carried out in partnership with AstraZeneca.

(2) The effect of background electrolytes to the reactivity of minerals

The growth and dissolution of minerals can be significantly dependent on the specific type of background salt present in the solution. Because in both natural and engineering systems the solution from which crystals nucleates and growth is far from pure, but rich in electrolytes (ion-rich solutions such as sea water and pore water), it is of fundamental importance to understand the role of inorganic “impurities” in the precipitation of minerals.

We employ molecular dynamics simulations and quantum chemistry calculations to characterize the reactivity of metals in solution and of mineral-liquid interfaces, in order to determine how the processes of nucleation and crystal growth are affected by the nature and concentration of “inert” ions in solution.

This work is carried out in collaboration with Dr Christine Putnis and Prof Andrew Putnis (Munster), and Dr Encarnación Ruiz Agudo (Granada). Our aim is to develop theoretical models capable of predicting the effect of solution additives to the hydration properties of metals and the reactivity mineral surfaces.

(3) Refinement of macroscopic surface models using molecular dynamics simulations

Computer simulations can provide important atomistic details regarding the processes occurring at the mineral-water interface. The aim of this project is to “scale up” the molecular-level information that can be obtained from molecular dynamics simulations of mineral/water interfaces and develop surface complexation models capable of describing the reactivity of mineral surfaces from a macroscopic point of view. This project is in collaboration with Dr. Mariette Wolthers (UCL and Utrecht) and Prof. Nora de Leeuw (UCL).

Website: webspace.qmul.ac.uk/dditommaso

Research Department

• Chemistry

Publications

Browse a list of publications by Dr Devis Di Tommaso

Supervision

Current PhD opportunity

• Electrocatalysts in Nanotubes: A Nanotechnology Computational and Experimental Approach

PhD Supervision

• Amira Uddin
• Xiangwen Wang
• Qi Zhao