AA Sokol

Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters (2008)

Shevlin, SA, Guo, ZX, Van Dam, HJJ, Sherwood, P, Catlow, CRA, Sokol, AA, ...

Density Functional Theory calculations are reported on cage structured BN, AlN, GaN and InN sub- and low nanosize stoichiometric clusters, including two octahedral families of Td and Th symmetry. The...

QM/MM Modelling of the TS-1 Catalyst using HPCx (2006)

To, J, Sherwood, P, Sokol, AA, Bush, IJ, Catlow, CRA, Van Dam, HJJ, ...

We report a series of computations on the active site in Ti-substituted zeolites, specifically TS-1. Hybrid QM/MM methods based on density functional calculations using the BB1K functional and a...

Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion (2006)

To, J, Sokol, AA, French, SA, Catlow, CRA, Sherwood, P, Van Dam, HJJ

Point defects in ZnO (2006)

Sokol, AA, French, SA, Bromley, ST, Catlow, CRA, Van Dam, HJJ, Sherwood, P

We have investigated intrinsic point defects in ZnO and extended this study to Li, Cu, and Al impurity centres. Atomic and electronic structures as well as defect energies have been obtained for the...

Identification and Characterization of Active Sites and Their Catalytic Processes- the Cu/ZnO Methanol Catalyst (2003)

French, SA, Sokol, AA, Bromley, ST, Catlow, CRA, Sherwood, P

Metal Cluster Support Interactions in the Cu/ZnO System: A QM/MM Study (2003)

Bromley, ST, French, SA, Sokol, AA, Catlow, C R A, Sherwood, P

Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding (2002)

French, SA, Sokol, AA, Bromley, ST, Catlow, CRA, Rogers, SC, Sherwood, P

Novel Solid State Hybrid QM/MM Embedding Investigation Into Methanol Synthesis Over Cu Supported on ZnO Catalysts (2001)

French, SA, Bromley, ST, Sokol, AA, Catlow, C R A, Kendrick, J, Rogers, S, ...

From CO2>/sub> to Methanol by Hybrid QM/MM Embedding (2001)

French, SA, Sokol, AA, Bromley, ST, Catlow, CRA, Rogers, SC, King, F, ...