Package: overreact
------overreactis alibraryand acommand-line toolfor building and
analyzing homogeneousmicrokinetic modelsfromfirst-principles
calculations:In[1]:fromoverreactimportapi# the apiIn[2]:api.get_k("S -> E‡ -> S",# your model...:{"S":"data/ethane/B97-3c/staggered.out",# your data...:"E‡":"data/ethane/B97-3c/eclipsed.out"})Out[2]:array([8.16880917e+10])# your resultsThe user specifies a set of
elementary reactions that are believed to be relevant for the overall chemical
phenomena.overreactoffers a hopefully complete but simple environment for
hypothesis testing in first-principles chemical kinetics.🤔 What ismicrokinetic modeling?Microkinetic modelingis a technique used to predict the outcome
        of complex chemical reactions.
        It can be used
        to investigate the catalytic transformations
        of molecules.overreactmakes it easy to create
        and analyze microkinetic models built
        from computational chemistry data.🧐 What do you mean byfirst-principles calculations?We use the termfirst-principles calculationsto refer to
        calculations performed using quantum chemical modern methods such asWavefunctionandDensity Functionaltheories.
        For instance, the three-line example code above calculates the rate of methyl rotation in ethane (atB97-3c).
        (Rather surprisingly, the error found is less than 2%when compared to available experimental results.)overreactusesprecise thermochemical partition funtions,tunneling
correctionsand data isparsed directlyfrom computational chemistry
output files thanks tocclib(see thelist of its supported programs).Installationoverreactis a Python package, so you can easily install it withpip:$pipinstall"overreact[cli,fast]"See theinstallation guidefor more details.🚀Where to go from here?Take a look at theshort introduction.
Or seebelowfor more guidance.CitingoverreactIf you useoverreactin your research, please cite:Schneider, F. S. S.; Caramori, G. F.Overreact, an in Silico Lab: Automative Quantum Chemical Microkinetic Simulations for Complex Chemical Reactions.
Journal of Computational Chemistry2022, 44 (3), 209–217.doi:10.1002/jcc.26861.Here's the reference inBibTeXformat:@article{overreact_paper2022,title={Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions},author={Schneider, Felipe S. S. and Caramori, Giovanni F.},year={2022},month={Apr},journal={Journal of Computational Chemistry},publisher={Wiley},volume={44},number={3},pages={209–217},doi={10.1002/jcc.26861},issn={1096-987x},url={http://dx.doi.org/10.1002/jcc.26861},}@software{overreact_software2021,title={geem-lab/overreact: v1.2.0 \vert{} Zenodo},author={Felipe S. S. Schneider and Let\'{\i}cia M. P. Madureira and  Giovanni F. Caramori},year={2023},month={Jan},publisher={Zenodo},doi={10.5281/zenodo.7504800},url={https://doi.org/10.5281/zenodo.7504800},version={v1.2.0},howpublished={\url{https://github.com/geem-lab/overreact}},}Licenseoverreactis open-source, released under the permissiveMIT license. Seethe LICENSE agreement.FundingThis project was developed at theGEEM lab(Federal University of Santa Catarina, Brazil), and was
partially funded by theBrazilian National Council for Scientific and Technological Development (CNPq),
grant number 140485/2017-1.