Welcome

Hi! You've reached the group pages of Dr. Andrew Logsdail. We are interested in Computational Chemistry, and 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: Thanks to all who attended the 2017 Southwest Computational Chemists Annual Meeting, and I look forward to seeing everyone again next year! (15/09/2017)

(Follow @a_logsdail for more regular updates!)

 


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

Metal oxides:

"Band alignment of rutile and anatase TiO2", Nature Mater. (2013), 12, 798
"Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination", Chem. Mater. (2015), 27 (11), 3844
"Moprhological Features and Band Bending at Nonpolar Surfaces of ZnO", J. Phys. Chem. C (2015), 119 (21), 11598
"Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory", Surf. Sci. (2015), 642, 58
"Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces", Phys. Chem. Chem. Phys. (2016), 18 (41) 28648
 

Heterogeneous Catalysts/Catalysis:

"Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts", Faraday Discuss. (2016), 188, 235
"Tailoring Gold Nanoparticle Charcteristics and the Impact on Aqueous-Phase Oxidation of Glycerol", ACS Catal. (2015), 5 (7), 4377
"Designer Titania-Supported AuPd Nanoparticles for Efficient Photocatalytic Hydrogen Production", ACS Nano (2014), 8 (4), 3490
 

Method development:

"Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides", Phys. Rev. B (2014), 90, 155106
"Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework", J. Chem. Phys. (2014), 141, 024105
"Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys", Nanoscale (2012), 4 (4), 1109
 

Precious-metal nanoparticles:

"Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design", J. Phys. Chem. Lett. (2016), 7 (21), 4414
"Understanding the Thermal Stability of Silver Banoparticles Embedded in a-Si", J. Phys. Chem. C (2015), 119 (41), 23767
"Influence of Composition and Chemical Arrangement on the Kinetic Stability of 147-atom Au-Ag Bimetallic Nanoclusters", J. Phys. Chem. C (2015), 119 (41), 23685
"Segregation effects on the properties of (AuAg)147", Phys. Chem. Chem. Phys. (2014), 16, 21049
"A Selective Blocking Method To Control the Overgrowth of Pt on Au Nanorods", J. Am. Chem. Soc. (2013), 135 (17), 6554
"Predicting the Optical Properties of Core-Shell and Janus Segregated Au-M Nanoparticles (M = Ag, Pd)", J. Phys. Chem. C (2012), 116 (44), 23616
"Theoretical and Experimental Studies of the Optical Properites of Conjoined Gold-Palladium Nanospheres", J. Phys. Chem. C (2010), 114, 21247
 


Software

We develop:

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

We use:

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



 


Current Members

Group Leader:

Dr. Andrew Logsdail

Dr. Andrew Logsdail

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

PhD Students:

Harry Jenkins

Harry Jenkins

email: JenkinsHJ1 [at] cardiff.ac.uk

Stefan Nastase

Stefan Nastase

email: NastaseS [at] cardiff.ac.uk

MSc Students:

Scott Allan

 


Past Members (Gone but not forgotten!)

PhD Students:

Anna Gould (2013/17)

MSc/MSci/MChem Students:

Russell Cross (2017)

Luke Perrott (2016/17)

Yisha Xu (2015/16)

Shiny Mathew (2014/15)

BSc Students:

Prabesh Katawal (2016/17)

Tom Davies (2016/17)

Summer Students:

Joe Jackson-Masters (2017, CCP5)

Stephen Lloyd-Brown (2017, Nuffield)

Louis Munro (2017, Nuffield)

Daniel Nunes (2014)