Hi! You've reached the group pages of Dr Andrew Logsdail. We investigate contemporary chemical topics using computation and modelling, and we are based in the Cardiff Catalysis Institute.

Here you will find information about who we are, what we do and how we do it. Please have a browse and ask questions!

News: Check out our new perspective on ChemShell in Phys. Chem. Chem. Phys., with contributors from many CCP5-sponsored summer students! (03/05/2023)

(Follow @a_logsdail for personal updates!)

Crystalline materials

Understanding the structural, energetic and electronic properties of materials is crucial to harness them for technological applications. We have expertise in elucidating how structure affects the energetic stability and electronic properties of crystalline polymorphs, how intrinsic and extrinsic defects alter the electronic and energetic properties of materials, and how surfaces further change chemical and physical properties. Select publications ▾

Heterogeneous Catalysts/Catalysis:

Tailoring materials to accelerate chemical reactions via catalysis is crucial for efficiently synthesising many important chemicals, and for delivering the energy revolution that will transfer society from fossil fuel to renewable resources. We have expertise in investigating how catalyst structure and composition affects catalysis, and how reaction profiles vary depending on reaction environments. Select publications ▾

Method development:

Understanding of chemical properties is increasingly dependent on accurate physical models, whereby the behaviour and properties of a system can be tested. Implementation of these models in highly-parallelised software allows the investigation of complex systems, and for predictions to be made so that we can accelerate chemical discovery. We have expertise in the development of modern, parallelised computational software for simulations ranging through quantum mechanics, molecular mechanics and continuum modelling. Select publications ▾

Precious-metal nanoparticles:

Discretised systems, such as nanoparticles, offer novel chemical and physical properties that are strongly dependent on the composition and size of the system. We have expertise in understanding how the structure of metallic nanoparticles, and their composition when doped with secondary elements, can change the chemical activity in catalysed reactions or in optical applications. Select publications ▾

We develop and contribute to:

We use:

Sponsored or self-funded students/fellows are also always welcomed in the group. Some suggested funding sources are listed here, but this list is not exhaustive and please get in touch to discuss individual situations!

There are currently no funded positions available on specific projects.

Postdoctoral Researchers:

PhD Students:

Visitors:

MSc/MSci/MChem/MPhil Students ▾

BSc Students ▾

Summer Students ▾