Samuel A. French

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

Paul Sherwood, Alex H. de Vries, Martyn F. Guest et al. · Journal of Molecular Structure THEOCHEM · 2003 · 1K citations

Chemical Engineering, Engineering, Industrial Catalysis +12

Point defects in ZnO

Alexey A. Sokol, Samuel A. French, Stefan T. Bromley et al. · Faraday Discussions · 2006 · 169 citations

Materials Science, Ii-vi Semiconductor, Point Defects +12

From CO2 to Methanol by Hybrid QM/MM Embedding This work was supported by EU Esprit IV project 25047. S.A.F. is grateful to ICI and Synetix for funding. K. Waugh, L. Whitmore, S. Cristol, and P. Sushko are thanked for their helpful insights. QM/MM=quantum mechanics/molecular mechanics.

Samuel A. French, Alexey A. Sokol, Stefan T. Bromley et al. · Angewandte Chemie International Edition · 2001 · 111 citations

Engineering, Methanol, Active Sites +21

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

C. Richard A. Catlow, Samuel A. French, Alexey A. Sokol et al. · Journal of Computational Chemistry · 2008 · 109 citations

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

Alexey A. Sokol, Stefan T. Bromley, Samuel A. French et al. · International Journal of Quantum Chemistry · 2004 · 108 citations

Point Defects, Engineering, Chemistry +16