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

Beskrivning

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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Publiceringsår

2022

Typ av data

Upphovspersoner

Jyväskylä universitet

Kemian laitos

Ville Korpelin - Utgivare, Rättighetsinnehavare, Upphovsperson

Gokarneswar Sahoo - Rättighetsinnehavare, Upphovsperson

Karoliina Honkala - Rättighetsinnehavare, Upphovsperson

Rasmus Ikonen - Rättighetsinnehavare, Upphovsperson

Projekt

Övriga uppgifter

Vetenskapsområden

Kemi

Språk

engelska

Öppen tillgång

Öppet

Licens

Creative Commons Attribution 4.0 International (CC BY 4.0)

Nyckelord

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