Library
search
local_library
Repository
AS
AA Sokol
View Pure Profile
Authored
10 records found
QUASI: a general purpose implementation of the QM/MM approach and its application to problems in catalysis
Journal article -
P Sherwood
,
AH de Vries
,
S Billeter
,
F Terstegen
,
S Thiel
,
J Kendrick
,
SC Rogers
,
J Casci
,
M Watson
,
F King
,
E Karlsen
,
M Sjovoll
,
MF Guest
,
A Fahmi
,
A Schafer
,
C Lennartz
,
G Schreckenbach
,
CRA Catlow
,
S.A. French
,
AA Sokol
,
ST Bromley
,
W Thiel
,
AJ Turner
Understanding the interface between oxides and metals
Journal article -
CRA Catlow
,
S.A. French
,
AA Sokol
,
M Alfredsson
,
ST Bromley
Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding
Journal article -
S.A. French
,
AA Sokol
,
ST Bromley
,
CRA Catlow
,
SC Rogers
,
P Sherwood
Applications of density functional theory in solid state chemistry
Book chapter -
ST Bromley
,
S French
,
AA Sokol
,
PV Sushko
,
CRA Catlow
Identification and characterization of active sites and their catalytic processes - the C/ZnO methanol catalyst
Journal article -
S.A. French
,
AA Sokol
,
ST Bromley
,
CRA Catlow
,
P Sherwood
Metal cluster support interactions in the Cu-ZnO system: a QM/MM study
Journal article -
ST Bromley
,
S.A. French
,
AA Sokol
,
CRA Catlow
,
P Sherwood
Hybrid QM/MM Embedding Approach for the Treatment of Localized Surface States in Ionic Materials
Journal article -
AA Sokol
,
ST Bromley
,
S.A. French
,
CRA Catlow
,
P Sherwood
Computer Modeling of Catalysts and Catalysis
Book chapter -
CRA Catlow
,
CM Barker
,
SM Woodley
,
RG Bell
,
ST Bromley
,
DS Coombes
,
F CorĂ¡
,
S French
,
B Slater
,
AA Sokol
,
L Withmore
From CO2 to Methanol by Hybrid QM/MM Embedding.
Journal article -
S French
,
AA Sokol
,
ST Bromley
,
CRA Catlow
,
S Rogers
,
F King
,
P Sherwood
Novel Solid State Hybrid QM/MM Embedding Investigation into Methanol Synthesis over Cu Supported on ZnO Catalysts.
Conference paper -
S French
,
ST Bromley
,
AA Sokol
,
CRA Catlow
,
J Kendrick
,
S Rogers
,
P Sherwood