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TUNNELCHEM Report Summary

Project ID: 646717
Funded under: H2020-EU.1.1.

Periodic Reporting for period 1 - TUNNELCHEM (Atom-Tunneling in Chemistry)

Reporting period: 2015-07-01 to 2016-12-31

Summary of the context and overall objectives of the project

Atom tunneling is a quantum phenomenon which accelerates chemical reactions. We investigate its effect on chemical reactions is very diverse areas of chemistry. We have found significant tunneling effects in astrochemistry and work on its investigation in biochemical processes. Because of its quantum nature, atom tunneling is difficult to treat computationally. We develop methods to calculate the tunneling probability more efficiently and more accurately than previously possible.

Work performed from the beginning of the project to the end of the period covered by the report and main results achieved so far

During the first year and a half of the project, quantified the tunnel effect in different astrochemical reactions, like OH+H2 --> H2O + H, H + H2O2, H + HNCO and NH3+ + H2. These results are now used in astrochemical models to understand the evolution of molecules in the interstellar medium. We have developed an algorithm to calculate microcanonical tunneling rates using instanton theory and currently finalize a technique to extend the applicability of instanton theory to higher temperatures. The tunnel effect is also important in biochemical systems (enzymes). We work on the investigation of the enzyme Taurine/alpha-ketoglutarate Dioxygenase (TauD). Moreover, we have written a review paper on atom tunneling in chemistry.

Progress beyond the state of the art and expected potential impact (including the socio-economic impact and the wider societal implications of the project so far)

Our tunneling rate constants for astrochemical reactions will significantly increase our understanding of interstellar chemical processes. To achieve that, microcanonical tunneling rates are necessary. We now have developed an algorithm to calculate these accurately and efficiently.
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