Loughborough University
Leicestershire, UK
LE11 3TU
+44 (0)1509 263171
Loughborough University

Loughborough University Institutional Repository

Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/32868

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
White noise
Colored noise
Molecular systems
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)

Files associated with this item:

File Description SizeFormat
July_6_2018_CMSIM_Revuelta_et_al_305-318.pdfPublished version2.06 MBAdobe PDFView/Open


SFX Query

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.