qcscine/kinetx: Release 1.0.0

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Produzent(in)
Proppe, Jonnycc
Reiher, Markuscc
Datum
2022-04
Typ
    Software
Rechte / Lizenz
BSD 3-Clause License
Abstract
KiNetX is a fully automated kinetic modeler that takes careful account of uncertainty in reaction-network parameters (activation free energies or rate constants). The KiNetX meta-algorithm comprises systematic mechanism reduction, uncertainty propagation, global sensitivity analysis, and more.
Persistenter Link
https://doi.org/10.3929/ethz-b-000543326
Verlag
ETH Zurich, Laboratory of Physical Chemistry:
Organisationseinheit
03736 - Reiher, Markus / Reiher, Markus  
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