[SEMINAR] overreact, an in silico lab: automative quantum chemical microkinetic simulations for complex chemical reactions

[schneiderfelipe]

This seminar introduces overreact, a novel Python package for propagating chemical reactions over time using data from computational chemistry only (Journal of Computational Chemistry 2022, submitted). overreact infers all differential equations and parameters from a simple input that consists of a set of chemical equations and quantum chemistry package outputs for each chemical species.

We evaluate some applications from the literature: gas-phase eclipsed-staggered isomerization of ethane, gas-phase umbrella inversion of ammonia, gas-phase degradation of methane by chlorine radical, two solvation-phase reactions, and a simple solvation-phase acid-base equilibrium. We show how it is possible to achieve reaction profiles and information matching experiments.

Slides.

Date: 2022-03-28

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[Leticia-maria]

@schneiderfelipe could you link your slides here? (I would like to use them as reference 😄 )

[schneiderfelipe]

Done.

[Leticia-maria]

Done.

Thank you so much

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