S. French

发表

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

S. C. Rogers, A. Turner, W. Thiel, 2003 .

An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water.

S. French, O. Rubel, G. Fanchini, 2014, The Journal of chemical physics.

Hole localization in [AlO4]0 defects in silica materials.

C. Catlow, S. French, A. Sokol, 2005, The Journal of chemical physics.

Comparison of the Adsorption of Ni, Pd, and Pt on the (0001) Surface of α-Alumina

C. Catlow, S. French, L. Briquet, 2008 .

Identification and Characterization of Active Sites and Their Catalytic Processes—the Cu/ZnO Methanol Catalyst

P. Sherwood, C. Catlow, S. French, 2003 .

Computer Modelling of Catalysts and Catalysis

C. Catlow, S. Woodley, S. French, 2001 .

Defect structures in the silver halides

D. Wilson, C. Catlow, S. French, 2008 .

Computer Modelling of Inorganic Materials

S. French, A. Sokol, F. Corà, 2006 .

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

P. Sherwood, S. French, A. Sokol, 2003 .

Computational Modeling Study of the Solubility of Cerium at LaCoO3 Perovskite Surfaces

C. Catlow, S. French, S. Khan, 2008 .

Solubility of cerium in LaCoO3-influence on catalytic activity.

S. C. Rogers, C. Catlow, S. French, 2002, Chemical communications.

Computational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts.

E. Palin, C. Catlow, S. French, 2008, Inorganic chemistry.

New insights into the enantioselectivity in the hydrogenation of prochiral ketones.

C. Catlow, S. French, D. Di Tommaso, 2007, Chemical communications.

The H2-hydrogenation of ketones catalysed by ruthenium(II) complexes: A density functional theory study

C. Catlow, S. French, D. Di Tommaso, 2007 .

Structure and electronic properties of BEDT-TTF and it's charge transfer salts

C. Catlow, S. French, 2004 .

Defect structures in silver chloride

D. Wilson, C. Catlow, S. French, 2004 .

Computational studies of intrinsic defects in silver chloride

D. Wilson, C. Catlow, S. French, 2002 .

A periodic density functional study of BEDT–TTF salts†

C. Catlow, S. French, P. Day, 1999 .

Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts

S. French, A. Sokol, C. Catlow, 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Interaction of adsorbed organosilanes with polar zinc oxide surfaces: a molecular dynamics study comparing two models for the metal oxide surface

J. Besenhard, C. Catlow, S. French, 2004 .

25 Computer modelling of inorganic materials

S. French, A. Sokol, F. Corà, 2005 .

A computational modelling study of oxygen vacancies at LaCoO3 perovskite surfaces.

C. Catlow, S. French, F. Corà, 2006, Physical chemistry chemical physics : PCCP.

Formation of heteroatom active sites in zeolites by hydrolysis and inversion.

P. Sherwood, C. Catlow, S. French, 2006, Angewandte Chemie.

The initial stages of aminosilanol polymerisation.

C. Catlow, S. French, A. Sokol, 2004, Chemical communications.

Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials

P. Sherwood, C. Catlow, S. French, 2004 .

Understanding the interface between oxides and metals.

M. Alfredsson, C. Catlow, S. French, 2003, Faraday discussions.

QM/MM modelling of the TS-1 catalyst using HPCx

Alexey A. Sokol, Ian J. Bush, Hubertus J. J. van Dam, 2006 .

Zinc oxide: A case study in contemporary computational solid state chemistry

Alexey A. Sokol, C. Richard A. Catlow, Scott M. Woodley, 2008, J. Comput. Chem..

Point defects in ZnO.

P. Sherwood, S. French, A. Sokol, 2007, Faraday discussions.

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

S. C. Rogers, P. Sherwood, C. Catlow, 2003 .

Formation of active sites in TS-1 by hydrolysis and inversion

S. French, A. Sokol, C. Richard, 2007 .

Active sites for heterogeneous catalysis by functionalisation of internal and external surfaces

C. Catlow, S. French, A. Sokol, 2004 .

From CO2 to methanol by hybrid QM/MM embedding

Alexey A. Sokol, Stefan T. Bromley, Paul Sherwood, 2001 .

Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces.

S. French, D. Alfé, M. Pozzo, 2008, The Journal of chemical physics.

Exploring fuel cell cathode materials using ab initio high throughput calculations and validation using carbon supported Pt alloy catalysts.

S. French, S. Ball, J. Gavartin, 2020, Physical chemistry chemical physics : PCCP.

The Growth of Copper Clusters over ZnO: the Competition between Planar and Polyhedral Clusters

P. Sherwood, S. French, A. Sokol, 2008 .

The nature of the oxidation states of gold on ZnO.

C. Catlow, S. French, A. Sokol, 2005, Physical chemistry chemical physics : PCCP.

The role of defects in photographic latent image formation

D. Wilson, C. Catlow, S. French, 2004 .

Adsorption of organosilanes at a Zn-terminated ZnO (0001) surface: molecular dynamics study.

Alexey A Sokol, Andreas Kornherr, C. Catlow, 2006, Langmuir : the ACS journal of surfaces and colloids.

Exploring Fuel Cell Cathode Materials: A High Throughput Calculation Approach

A. Andersen, S. French, D. Papageorgopoulos, 2009 .