The dataset consists of an Excel spreadsheet containing two pages. The first page lists the molecules, the volume of the unit cell, the number of molecules in the unit cell and the volume per molecule
The data set was generated during the computational study of the tautomerization of phenol at the external Lewis acid sites of zeolite MFI. The Lewis sites consist on three-coordinated Sc, Fe and Ga a
Supporting dataset, including VASP input files, converged structures of stationary points and molecular dynamics data for the study of oxygen exchange mechanisms and hydrolysis of zeolite CHA.
While Lewis-acid zeolites, such as Sn-Beta, catalyze glucose isomerization in an alcoholic medium, mesoporous Sn-SPP catalyzes both glucose isomerization to fructose and fructose etherification (forma