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Title: The geometry of transition states: How invariant manifolds determine reaction rates
Authors: Revuelta, F.
Bartsch, Thomas
Benito, R.M.
Borondo, F.
Keywords: Transition state theory
Invariant manifolds
Langevin
Friction
White noise
Colored noise
Memory
Correlation
Molecular systems
Rates
Issue Date: 2018
Publisher: © CMSIM
Citation: REVUELTA, F. ... et al, 2018. The geometry of transition states: How invariant manifolds determine reaction rates. Chaotic Modeling and Simulation, 3 (July 2018), pp.305-318.
Abstract: Over the last years, a new geometrical perspective on transition state theory has been developed that provides a deeper insight on the reaction mechanisms of chemical systems. This new methodology is based on the identification of the invariant structures that organize the dynamics at the top of the energetic barrier that separates reactants and products. Moreover, it has allowed to solve, or at least circumvent, the recrossing-free problem in rate calculations. In this paper, we will discuss which kind of objects determine the reaction dynamics in the presence of dilute, dense and condensed phase baths.
Description: This paper appears here with the permission of the publisher. This paper was also presented at the 10th CHAOS Conference, 30 May - 2 June 2017, Barcelona, Spain.
Sponsor: The research leading to these results has received funding from the Ministerio de Economia y Competitividad under Contracts MTM2015-63914-P and ICMAT Severo Ochoa under SEV-2015-0554, and from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 734557.
Version: Published
URI: https://dspace.lboro.ac.uk/2134/32868
Publisher Link: http://www.cmsim.eu/
ISSN: 2241-0503
Appears in Collections:Published Articles (Maths)

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