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Andrew Logsdail   BSc MRes PhD MRSC CChem FHEA

Dr Andrew Logsdail


Senior Lecturer in Catalytic & Computational Chemistry

School of Chemistry

+44 29225 10162
Translational Research Hub, Floor 3, Room 3.15, Maindy Road, Cathays, Cardiff, CF24 4HQ
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. You can hear about our research on the "Next Generation Research" podcast series, and the areas that we specialise our research in are:

  • developing computational models to better predict the chemical properties of molecules and materials
  • applying computational models to contemporary challenges in developing new materials and catalytic chemistry

We work extensively with international communities, both in the domains of computational and experimental research. 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. 

At an individual level, I am also passionate about the advocacy for chemistry and catalysis in our society. I participate in outreach activites, and am involved with leadership activities within the Royal Society of Chemistry and International Union of Pure and Applied Chemistry (see Biography).




















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 example research activities:

  • the reactivity of multi-element nanoparticles for e.g. H2O2 synthesis and CO2 reduction;
  • the catalytic and defect 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.

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 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.


  • Year 1/2: Physical Tutorials
  • Year 3/4: Final Year Projects
  • Year 4    : Advanced Materials

I am also personal tutor to ~15 undergraduate students.


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

  • 2022 –             Senior Lecturer in Catalytic and Computational Chemistry, Cardiff University, UK
  • 2020 –             UKRI Future Leaders Fellow
  • 2019 – 2022   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

Committees and reviewing

  • 2024 –           Titular Member, IUPAC Division II (Inorganic Chemistry)
  • 2024 –           Division II Representative, IUPAC CPCDS Standing Committee
  • 2023 –           Member, RSC Faraday Council
  • 2022 –           Member, RSC Faraday Council Prize Nomination Working Group
  • 2021 –           Chair, RSC Wales Regional Steering Group
  • 2021 –           Member, RSC Member Networks Committee
  • 2022 – 2023 National Representative, IUPAC Division II (Inorganic Chemistry)
  • 2021 – 2022 Member, FLF Development Network Advisory Board
  • 2020 –           Committee Member, Collaborative Computational Project 5 (EPSRC Network Grant)
  • 2019 –           Committee Member, RSC South East Wales Local Section
  • 2018 –           Academic Representative, RSC Wales Regional Steering Group
  • 2016 – 2018 Fixed-term Representative, RSC Solid State Chemistry Group 


We have a dynamic and exciting research team, and are always welcoming to new researchers in the field of computational and catalytic chemistry. Research areas that we are interested in supervising projects in includes:

  • Developing approaches for simulating process at materials surfaces and during catalysis
  • Chemical processes relevant to achieving net zero, and supporting the circular economy
  • Designing bespoke materials with properties fit for 21st century applications
  • Integration of data driven processes into the computational discovery protocols, accelerating catalyst discovery

We welcome contact from potential students and researchers to discuss research ideas and opportunities.

Current supervision

Matt Robinson

Matt Robinson

Research student

Oscar Van Vuren

Oscar Van Vuren

Research student

Amit Chaudhari

Amit Chaudhari

Research student

Harry Thomas

Harry Thomas

Research student

Zhongwei Lu

Zhongwei Lu

Research student

Debbie Thacker

Debbie Thacker

Research student

Jack Warren

Jack Warren

Research student

Research themes


  • Computational chemistry
  • heterogeneous catalysis
  • Homogeneous catalysis
  • Inorganic materials
  • Nanomaterials