Dataset for "ReOx as a Bronsted acidic modifier in glycerol hydrodeoxygenation: computational insight into the balance between acid and metal catalysis"

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Dataset for "ReOx as a Bronsted acidic modifier in glycerol hydrodeoxygenation: computational insight into the balance between acid and metal catalysis"

Description

This is the dataset for the research article "ReOx as a Bronsted acidic modifier in glycerol hydrodeoxygenation: computational insight into the balance between acid and metal catalysis", including structure files for the most stable adsorption geometries and transition states.
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Year of publication

2022

Authors

University of Jyväskylä

Kemian laitos

Ville Korpelin Orcid -palvelun logo - Publisher, Rights holder, Creator

Gokarneswar Sahoo Orcid -palvelun logo - Rights holder, Creator

Karoliina Honkala Orcid -palvelun logo - Rights holder, Creator

Rasmus Ikonen - Rights holder, Creator

Other information

Fields of science

Chemical sciences

Language

English

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

density functional theory, computational chemistry, DFT, acid catalysis, glycerol, glycidol, metal catalysis

Subject headings

catalysis