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Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates.
Sean McConnell
Johannes Kästner
Published in:
J. Comput. Chem. (2019)
Keyphrases
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projective invariants
invariant representation
low resolution
range data
affine invariant
energy saving
coordinate systems
preserving transformations
three dimensional
energy minimization
affine transformation
surface orientation
surface registration