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⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the@geem-lab.
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geem-lab/overreact
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overreact is alibrary and acommand-line tool for building andanalyzing homogeneousmicrokinetic models fromfirst-principlescalculations:
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 results
The user specifies a set ofelementary reactions that are believed to be relevant for the overall chemicalphenomena.overreact offers a hopefully complete but simple environment forhypothesis testing in first-principles chemical kinetics.
🤔 What ismicrokinetic modeling?
Microkinetic modeling is a technique used to predict the outcome of complex chemical reactions. It can be used to investigate the catalytic transformations of molecules.overreact makes 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 calculations to refer to calculations performed using quantum chemical modern methods such asWavefunction andDensity Functional theories. 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.)
overreact usesprecise thermochemical partition funtions,tunnelingcorrections and data isparsed directly from computational chemistryoutput files thanks tocclib (see thelist of its supported programs).
overreact is a Python package, so you can easily install it withpip:
$pip install"overreact[cli,fast]"See theinstallation guidefor more details.
🚀Where to go from here? Take a look at theshort introduction.Or seebelowfor more guidance.
If you useoverreact in 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 inBibTeX format:
@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.7865357},url ={https://doi.org/10.5281/zenodo.7865357},version ={v1.2.0},howpublished ={\url{https://github.com/geem-lab/overreact}},}
overreact is open-source, released under the permissiveMIT license. Seethe LICENSE agreement.
This project was developed at theGEEM lab(Federal University of Santa Catarina, Brazil), and waspartially funded by theBrazilian National Council for Scientific and Technological Development (CNPq),grant number 140485/2017-1.
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⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the@geem-lab.
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