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Andrew Logsdail

Dr Andrew Logsdail

Senior Lecturer in Catalytic & Computational Chemistry

School of Chemistry

+44 29225 10162
Main Building, Room 0.31d, Park Place, Cardiff, CF10 3AT
Available for postgraduate supervision


The desktop computer has revolutionised the way science is investigated. It is now routine to perform computational simulations that validate an experimental observation or hypothesis, but more interestingly it is increasingly feasible to make predictions about how chemical systems and materials will behave before they are even considered in the laboratory.

In my research group, we are interested in harnessing modern computers to maximise the impact of predictive computational simulations, with a specific focus on material properties and applications therein towards catalysis. The areas that we specialise our computational research in are:

  • The structure, energetics and reactivity of (precious-)metal nanoparticle catalysts
  • The reactivity of inorganic catalyst materials, both close-packed and porous (e.g. zeolites)
  • The role of structure and composition on reactive properties for homogeneous Ru, Co and Mn catalysts
  • The influence of solvent and/or supports on reaction processes in homo- and hetero-geneous catalysis
  • Development of computational software that can advance our understanding in all of the above.

Our work is currently supported by a range of government funding bodies and industrial partners, including UKRI, EPSRC, BP, Koch Technology Solutions, and Johnson Mattthey.


Group Website: Andrew Logsdail



















My research focuses on the computational modelling of catalytic materials, and is divided in to two complementary themes of software development and chemical materials simulation. My research group is embedded within the Cardiff Catalysis Institute, which has allowed software development and chemical investigation to complement on-going investigations of homogeneous and heterogeneous catalytic systems. Computational catalysis is a fast-growing and exciting field due to the possibility of testing and tuning reactive systems on the computer before exhaustive laboratory investigation; in collaboration with partners in the CCI, some exemplar on-going interests include:

  • the reactivity of multi-element nanoparticles for e.g. H 2 O 2 synthesis and CO2reduction;
  • the catalytic chemistry of TiO2;
  • the structure and application of zeolites for MTH and biomass transformation;
  • the upgrading of ethanol to butanol using Ru-based homogeneous catalysts;
  • the structure and properties of dopants in steel.

Our work to develop state-of-the-art computational models is realised through the hybrid quantum/molecular mechanical (QM/MM) software package "ChemShell", and other complementary packages such as the QM software packages "FHI-aims" and "NWChem". A broad skillset therefore exists in our group in the field of software development, specifically the translation of chemical theory in to parallel computational implementations. The QM/MM approach opens up exciting opportunities that are inaccessible with mainstream methods, such as using high-level theory or modelling electronically charged systems. My applications of QM/MM focus on understanding the chemical properties of catalytic materials and/or catalyst supports; Increasingly this now also considers homogeneous systems as well as heterogeneous.


  • CH0002: Thermodynamics, Kinetics and Equilibria
  • CH2301: Training in Research Methods
  • CH3325: BSc Research Project
  • CH3401: MChem Research Project
  • CH3206: Key Skills for Chemists
  • CH3407: Advanced Materials


  • 2008 – 2012   PhD, Chemistry, School of Chemistry, University of Birmingham, UK
  • 2006 – 2008   MRes, Materials and Nanochemistry, School of Chemistry, University of Birmingham, UK
  • 2003 – 2006   BSc, Natural Sciences (2:1 with honours), School of Chemistry, University of Birmingham, UK

Professional memberships

  • 2019 –            Fellowship of the Higher Education Authority
  • 2015 –            Chartered Chemist, Royal Society of Chemistry
  • 2006 –            Member, Royal Society of Chemistry

Academic positions

  • 2020 –            UKRI Future Leaders Fellow
  • 2019 –            Lecturer in Catalytic and Computational Chemistry, Cardiff University, UK
  • 2016 – 2019   University Research Fellow, School of Chemistry, Cardiff University, UK
  • 2014 – 2016   Ramsay Research Fellow, Department of Chemistry, University College London, UK
  • 2012 – 2014   Postdoctoral Research Associate, Department of Chemistry, University College London, UK


I am interested in supervising PhD students that want to use computation for:

  • Development and application of novel QM, MM and QM/MM methodology
  • Investigation of properties of crystalline materials, and how doping affects these properties in the bulk and at the surface
  • Application of novel materials towards heterogeneous and homogeneous catalysis, such as MTH and biofuel upgrading
  • Simulation of the structure, spectra and reactivity for alloy metal nanoparticles
  • Investigation of the interaction and coupling of multi-compenent catalytic systems (i.e. catalyst, support and solvent), and understanding how this affects reactivity.