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

本数据集文件夹内包含用于《反应参数对纳米金催化葡萄糖与木糖氧化的影响》（Influence of reaction parameters on nanogold-catalyzed glucose and xylose oxidation）一文中、经GC-DFT优化的结构坐标XYZ文件，各文件夹功能说明如下：
- ads_surf：存放吸附于Au(111)及Au(111)+4OH表面的糖类吸附结构
- fru：吸附态果糖结构目录，其子目录包括：
- Au：洁净Au(111)晶面平板模型吸附果糖的子目录
- AuOH：Au(111)+4OH表面吸附果糖的子目录
- glu：包含葡萄糖及其氧化产物，目录结构与fru一致
- xlu：木酮糖相关结构目录，目录结构与fru一致
- xyl：包含木糖及其氧化产物，目录结构与fru一致
- mol：存放游离态分子结构，下设与ads_surf结构一致的子目录
- surf：包含洁净Au(111)晶面平板模型及Au(111)+1/4 ML OH表面模型的相关文件

文件命名规则为：surface_sugar.xyz
糖类命名规则示例如下：ad-fur = α-D-呋喃型糖，bd-pyr = β-D-吡喃型糖，bd-glu-CH = 从任一碳原子脱去1个氢原子的β-D-葡萄糖，glu-lac = 葡萄糖酸内酯，gluconicA = 葡萄糖酸