Publications by authors named "Samuel A French"

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Exploring fuel cell cathode materials using ab initio high throughput calculations and validation using carbon supported Pt alloy catalysts.
Misbah Sarwar, Jacob L Gavartin, Alex Martinez Bonastre, Sonia Garcia Lopez, David Thompsett, Samuel A French

Phys Chem Chem Phys· March 2020

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Zinc oxide: A case study in contemporary computational solid state chemistry.
C Richard A Catlow, Samuel A French, Alexey A Sokol, Abdullah A Al-Sunaidi, Scott M Woodley

J Comput Chem· October 2008

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Computational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts.
Devis Di Tommaso, Samuel A French, Antonio Zanotti-Gerosa, Fred Hancock, Erika J Palin

Inorg Chem· April 2008

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New insights into the enantioselectivity in the hydrogenation of prochiral ketones.
Samuel A French, Devis Di Tommaso, Antonio Zanotti-Gerosa, Fred Hancock, C Richard A Catlow

Chem Commun (Camb)· June 2007

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Point defects in ZnO.
Alexey A Sokol, Samuel A French, Stefan T Bromley, Richard A Catlow, Huub J J van Dam

Faraday Discuss· April 2007

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Computational Investigation of Mechanisms for Ring-Opening Polymerization of ε-Caprolactone:  Evidence for Bifunctional Catalysis by Alcohols.
Nicholas Buis, Samuel A French, Giuseppe D Ruggiero, Bruno Stengel, Arran A D Tulloch

J Chem Theory Comput· January 2007

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A computational investigation of the different intermediates during organoalkoxysilane hydrolysis.
Samuel A French, Alexey A Sokol, C Richard A Catlow, Andreas Kornherr, Gerhard E Nauer

J Phys Chem B· December 2006

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Adsorption of organosilanes at a Zn-terminated ZnO (0001) surface: molecular dynamics study.
Andreas Kornherr, Gerhard E Nauer, Alexey A Sokol, Samuel A French, C Richard A Catlow

Langmuir· September 2006

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Formation of heteroatom active sites in zeolites by hydrolysis and inversion.
Judy To, Alexey A Sokol, Samuel A French, C Richard A Catlow, Paul Sherwood

Angew Chem Int Ed Engl· February 2006

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Hole localization in [AlO4]0 defects in silica materials.
Judy To, Alexey A Sokol, Samuel A French, Nikolas Kaltsoyannis, C Richard A Catlow

J Chem Phys· April 2005

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The initial stages of aminosilanol polymerisation.
Samuel A French, Alexey A Sokol, C Richard A Catlow, Andreas Kornherr, Gerhard Zifferer

Chem Commun (Camb)· January 2004

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Understanding the interface between oxides and metals.
C Richard A Catlow, Samuel A French, Alexey A Sokol, Maria Alfredsson, Stefan T Bromley

Faraday Discuss· October 2003

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From CO(2) 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, C. Richard A. Catlow, Stephen C. Rogers

Angew Chem Int Ed Engl· December 2001

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