Intrinsic Reaction Coordinate
GPTKB entity
Statements (13)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:chemical_compound
|
| gptkbp:abbreviation |
gptkb:IRC
|
| gptkbp:appliesTo |
chemical reactions
|
| gptkbp:computes |
following the gradient of the potential energy surface
|
| gptkbp:connects |
reactants and products via transition state
|
| gptkbp:describes |
minimum energy path
|
| https://www.w3.org/2000/01/rdf-schema#label |
Intrinsic Reaction Coordinate
|
| gptkbp:introduced |
gptkb:Kenichi_Fukui
|
| gptkbp:relatedTo |
transition state theory
|
| gptkbp:used_in |
computational chemistry
|
| gptkbp:usedFor |
studying reaction mechanisms
|
| gptkbp:bfsParent |
gptkb:Reaction_Coordinate
|
| gptkbp:bfsLayer |
7
|