Willock

Lewis D W, Sankar G, Wyles J K, Thomas J M, Catlow C R A and Willock D J 1997 Synthesis of a small-pore microporous material using a computationally designed template Angew. Chem. Int. Ed. Engl. 36 2675-7... 

Lonally, the templates were chosen by trial and error or exhaustive enumeration. A itafional method named ZEBEDDE (ZEolites By Evolutionary De novo DEsign) en developed to try to introduce some rationale into the selection of templates et al. 1996 Willock et al. 1997]. The templates are grown within the zeolite by an iterative inside-out approach, starting from a seed molecule. At each jn an action is randomly selected from a list that includes the addition of new (from a library of fragments), random translation or rotation, random bond rota-ing formation or energy minimisation of the template. A cost function based on erlap of van der Waals spheres is used to control the growth of the template ale ... 

W, D J Willock, C R A Catlow, J M Thomas and G J Hutchings 1996. De Novo Design of icture-directing Agents for the Synthesis of Microporous Solids. Nature 382 604-606. 

Willocks L, Crampin A, Milne L et al (1998) A large outbreak of cryptosporidiosis associated with a public water supply from a deep chalk borehole. Conunun Dis Public Health 1 239-243... 

M.Rafiq H.Siddiqui, David J. Willock, Graham J. Hutchings, Frank King, ... 

Watson GW, Wells RPK, Willock DJ, Hutchings GJ. 2001. A comparison of the adsorption and diffusion of hydrogen on the 111 surfaces of Ni, Pd, and Pt from density functional theory calculations. J Phys Chem B 105 4889-4894. 

Thanks are due for advice and assistance from Dr. Eric Short, Dr. Adrian Taylor, Dr. Dave Willock and Professor Norbert Kruse. 

Graham J. Hutchings, Christopher Langham, Paola Piaggio, Sophia Taylor, Paul McMom, David J. Willock, Donald Bethell,b Philip C. Bulman Page, Chris Sly,d Fred Hancock and Frank King ... 

Willock, D. (2009). Symmetry in Chemistry. New York Wiley-VCH. A comprehensive text on symmetry and its application to chemistry. 

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