Computational screening of combinatorial catalyst libraries.
A catalyst design methodology, utilizing combinatorial synthesis in parallel with chemometric analysis, is presented, which considers the 3D steric and electrostatic properties of substituents about a constant core structure.
Melville
James L
JL
School of Chemistry, University of Nottingham, University Park, Nottingham, UKNG7 2RD.
Andrews
Benjamin I
BI
Lygo
Barry
B
Hirst
Jonathan D
JD