Welcome

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: We have fully-funded (UK) PhD studentships available in multiscale QM/MM development/application, DFT method development, and zeolite catalyst design. Email any questions! (05/08/2021)

(Follow @a_logsdail for more regular updates!)

 


Research
Full list of publications available here.
Jump to:
- Crystalline materials
- Heterogeneous catalysts/catalysis
- Method development
- Precious-metal nanoparticles
 

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 ▾

 


Software

We develop:

ChemShell (QM/MM)
FHI-aims (QM)
NWChem (QM)
GULP (MM)
Tools
ASE

We use:

GPAW (QM)
OPTIM
Gamess-UK (QM)
DL_POLY (MM)
Phonopy
Bader Charge Analysis
DDSCAT



 


Current Members

Group Leader:

Dr Andrew Logsdail

Dr Andrew Logsdail
UKRI Future Leaders Fellow (MR/T018372/1), and Lecturer in Catalytic & Computational Chemistry

email: LogsdailA [at] cardiff.ac.uk
telephone: +44 2922 510 162
twitter: @a_logsdail

Postdoctoral Researchers:

Dr Lara Kabalan

Dr Lara Kabalan
(EP/S030468/1; PI: Prof. Richard Catlow)

"New trimetallic nanoparticles as catalysts for the conversion of carbon dioxide to renewable fuels"

Publications: #1 #2

email: KabalanL [at] cardiff.ac.uk

Dr Pavel Stishenko

Dr Pavel Stishenko
(MR/T018372/1)

"Embedded Cluster Modelling for Realistic Solid-State Systems"

email: StishenkoP [at] cardiff.ac.uk

PhD Students:

Andres Richards

Andres Richards
(CDT Catalysis; PI: Prof. Duncan Wass; Sponsor: BP)

"Ethanol upgrading catalysis for advanced biofuels - a combined computational experimental study"

email: RichardsA18 [at] cardiff.ac.uk

Debbie Thacker

Debbie Thacker
(CDT Catalysis; PI: Prof. Phil Davies; Sponsor: Cogent Power)

"Studies into the diffusivity of dopants in iron"

email: ThackerD [at] cardiff.ac.uk

Owain Beynon

Owain Beynon
(Coleg Cymraeg Scholarship)

"Optimisation of Sn-BEA for liquid phase catalysis"

email: BeynonOT [at] cardiff.ac.uk
twitter: @owainbeynon

Igor Kowalec

Igor Kowalec
(PI: Prof. Richard Catlow)

"Converting CO2 to liquid fuels over Pd-based trimetallic nanoparticles"

Publications: #1 #2

email: KowalecI [at] cardiff.ac.uk

Jack Warren

Jack Warren
(PI: Prof. Davide Bonifazi, University of Vienna)

"Synthesis of boron-nitride-carbon molecular hybrids for sensing and thermal management applications"

email: WarrenJE [at] cardiff.ac.uk

Harry Thomas

Harry Thomas
(Sponsor: INVISTA Performance Technologies)

"Modelling Approaches to p-Xylene Oxidation Catalysis"

email: ThomasHN2 [at] cardiff.ac.uk

MPhil/MSc Students:

Anuradha Patabandi Mudiyanselage

Yubang Liu

Summer Students:

Joseph Condon (CCP5)

Omal Jayawardena (RSC)

 


Past Members (Gone but not forgotten!)

PhD Students:

Stefan Nastase (2016/20)
"Computational study on the early stages of the Methanol to Hydrocarbons process"

Publications: #1 #2 #3 #4 #5

Anna Gould (2013/17)
"Properties of bimetallic AuAg nanoparticles for H2 production"

Publications: #1 #2 #3 #4 #5 #6

Visitors:

Kushagra Agrawal
(Commonwealth Scholarship, 2019/20)

Publications: #1 #2

MSc/MSci/MChem Students

BSc Students

Summer Students