DOI: 10.5281/zenodo.17303503
title: Supplementary information for article:  Linear versus branched products: how dynamical effects influence the transformations of isobutanol catalyzed by acidic zeolites

description: This record contains supplementary information for the article: Linear versus branched products: how dynamical effects influence the transformations of isobutanol catalyzed by acidic zeolites; by Monika Gesvandtnerova, Celine Chizallet, Michael Badawi, and Tomas Bucko. 

Files are organized in the subfolders as follows. 

Supplementary_files_static_gas/ - includes additional information about static calculations in the gas phase:

Supplementary_files_static_gas/input/ - contains input files for IRC calculations of reactions in the gas phase: INCAR and KPOINTS. POTCAR was generated using makepaw_PBE for atoms in respective POSCAR files.Supplementary_files_static_gas/DHI1/ and Supplementary_files_static_gas/DH2/ - contain POSCAR files of relaxed structures of reactant (POSCAR_R), transition state (POSCAR_TS) and product (POSCAR_P) of DHI1 transformation in the gas phase (protonated isobutanol to a complex of tert-butyl cation and water) and DH2 transformation in the gas phase (protonated tert-butanol to a complex of tert-butyl cation and water).

Supplementary_files_static_CHA/ - includes additional information about static calculations in CHA:

Supplementary_files_static_CHA/input/ - contains input files for IRC calculations of reactions in CHA: INCAR and KPOINTS. POTCAR was generated using makepaw_PBE for atoms in respective POSCAR files.Supplementary_files_static_CHA/DH1/ and Supplementary_files_static_CHA/I1/ - contain POSCAR files of relaxed structures of reactant (POSCAR_R), transition state (POSCAR_TS) and product (POSCAR_P) of DH1 transformation in CHA (isobutanol to isobutene) and I1 transformation in CHA (isobutanol to tert-butanol). 

Supplementary_files_BM_gas/ - includes additional information about blue moon simulations in the gas phase:

Supplementary_files_BM_gas/input/ - contains input files for blue moon calculations of reactions in the gas phase: INCAR (for 500 K), KPOINTS, ICONST (ICONST_free for unconstrained MD of R and P), IRCCAR, and run. POTCAR was generated using makepaw_PBE for atoms in respective POSCAR files.Supplementary_files_BM_gas/BM_points/I1/ - this folder includes initial POSCAR files for every point (simulated by blue moon technique) along the free energy profile of the gas phase transformation of protonated isobutanol to protonated tert-butanol.

Supplementary_files_BM_CHA/ - includes additional information about blue moon simulations in CHA:

Supplementary_files_BM_CHA/input/ - contains input files for blue moon calculations of reactions in CHA: INCAR (for 500 K), KPOINTS, ICONST (ICONST_free for unconstrained MD of R and P), IRCCAR, and run. POTCAR was generated using makepaw_PBE for atoms in respective POSCAR files. Files ICONST_I1, ICONST_I1_free, IRCCAR_I1 are for isobutanol to tert-butanol transformation; and ICONST_DH1, ICONST_DH1_free, IRCCAR_DH1 are for isobutanol to isobutene transformation.Supplementary_files_BM_CHA/BM_points/I1/ and Supplementary_files_BM_CHA/BM_points/DH1/ - this folder includes initial POSCAR files for every point (simulated by blue moon technique) along the free energy profile of transformation of isobutanol to tert-butanol (I1) and isobutanol to isobutene (DH1)