Dr Andrew Logsdail

Dr Andrew Logsdail

University Research Fellow

School of Chemistry

+44 (0)29 2251 0162
0.31d, Main Building, 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 experimental observations 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 heterogeneous catalysis. The areas that we specialise our research in are:

  • Investigating the structure, energetics and reactivity of precious-metal nanoparticles
  • Modelling the material properties of bulk and surface regimes for metal oxides
  • Simulating the chemical composition and reactivity of porous silicates and zeolites
  • Developing computational software that can advance our understanding in all of the above.


Personal Website: Andrew Logsdail

  • 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

Honours and awards

  • 2016                        Santander Research Catalyst Award
  • 2016                        TYC Postdoctoral Outgoing Visit Prize
  • 2015 – 2016            RSC Mobility Fellowship
  • 2010, 2011, 2012    HPC-Europa2 Travel Grant

Professional memberships

  • 2015 –            Chartered Chemist, Royal Society of Chemistry
  • 2006 –            Member, Royal Society of Chemistry

Academic positions

  • 2016 –            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











  • CH0002: Thermodynamics, Kinetics and Equilibria
  • CH2301: Training in Research Methods
  • CH2325: BSc Research Project
  • CH2401: MChem Research Project
  • CH3206: Key Skills for Chemists
  • CH3407: Advanced Materials

My research focuses on the computational modelling of heterogeneous catalysis, and is divided in to two complementary themes of software development and chemical materials simulation. Therefore, my research is implicitly multi-discipline as I work at the confluence of chemistry, physics, computer- and materials science. The focus of my PhD research, which was awarded in 2012 from the University of Birmingham, was the structural modelling of gold nanoparticles and bimetallic derivatives therein, to complement experimental characterisation. An interest in nanoparticle chemistry continues in my recent work, for which I focus on understanding the catalytic applications of metallic nanoparticles, specifically the binary combinations of precious-metals gold (Au), silver (Ag), palladium (Pd) and platinum (Pt), alongside experimental colleagues.

In addition to understanding the chemical properties of metallic nanoparticles, I have also been heavily involved in developments and applications of the hybrid quantum/molecular mechanical (QM/MM) software package “ChemShell”, and other complementary packages such as the QM software pacakge “FHI-aims”. These experiences have consolidated a broad skillset in software development, specifically the translation of chemical theory in to parallel computational implementations. My applications of QM/MM have been focused on understanding the chemical properties of catalytic materials and/or catalyst supports; A specific emphasis has been the photocatalyst TiO2, as well as basic metal oxides such as MgO and the catalytic properties of cation-doped siliceous systems.

In October 2016, I was appointed to a University-funded Research Fellowship at Cardiff University, specifically for my skillset in computational chemistry, which has allowed software development and chemical investigation of heterogeneous catalytic systems alongside the work of my experimental collaborators, with on-going interests including the reactivity of bimetallic AuAg and AuPd nanoparticles for e.g. H2O2 synthesis; the catalytic chemistry of defective TiO2 surfaces; and the use of zeolites for methanol to hydrocarbon transformation.

I am interested in supervising PhD students in the areas of:

  • Development and application of novel QM/MM methodology
  • Investigation of material properties of metal oxides and porous silicates
  • Application of these materials towards heterogeneous catalysis, such as MTH
  • Simulation of the structure and spectra for precious-metal nanoparticles
  • Reactivity of nanoparticles as a function of their composition
  • Investigation of the interaction between nanoparticles and supports, and the role of this interface in catalysis

Past projects

  • Primary supervisor of Harry Jenkins (2017 - present):
    • Developing robust QM/MM models for TiO2 anatase and rutile surfaces, with applications in modelling surface defects
  • Co-supervisor of Andres Richards (2018 - present):
    • Combining experiment and computation to identify homogeneous catalysts for upgrading ethanol to advanced biofuels
  • Co-supervisor of Stefan Nastase (2016 - present):
    • Using QM/MM techniques to identifiy the initial states in MTH within the zeolites ZSM-5 and Z-Y