Influence of reaction parameters on nanogold-catalyzed glucose and xylose oxidation

These folders contain xyz files with the coordinates for the GC-DFT optimized structures used in "Influence of reaction parameters on nanogold-catalyzed glucose and xylose oxidation" ads_surf: contains sugar-based structures adsorbed on Au(111) and Au(111)+4OH fru: directory for adsorbed fructose structures Au: a subdirectory with fructose adsorbed on clean Au(111) AuOH: a subdirectory with fructose adsorbed on Au(111)+4OH glu: glucose and glucose oxidation products, similar to fru xlu: xylulose, similar to fru xyl: xylose and xylose oxidation products, similar to fru mol: contains the free molecular structures divided into subdirectories similar to ads_surf surf: contains the clean Au(111) slab and the Au(111)+ 1/4 ML OH surface file naming system: surface_sugar.xyz sugar naming system: ex: ad-fur = alpha-D-furanose, bd-pyr = beta-D-pyranose, bd-glu-CH = beta-D-glucose with 1H removed from a C, glu-lac = gluconolactone, gluconicA = gluconic acid