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  Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States

Bofill, J. M., Ribas-Ariño, J., Valero, R., Albareda Piquer, G., Moreira, I. d. P. R., & Quapp, W. (2019). Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States. Journal of Chemical Theory and Computation, 15(10), 5426-5439. doi:10.1021/acs.jctc.8b01061.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-E567-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-E568-5
Genre: Journal Article

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acs.jctc.8b01061.pdf (Publisher version), 3MB
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ct8b01061_si_001.pdf (Supplementary material), 397KB
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https://dx.doi.org/10.1021/acs.jctc.8b01061 (Publisher version)
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 Creators:
Bofill, J. M.1, 2, Author
Ribas-Ariño, J.2, 3, Author
Valero, R.2, 3, Author
Albareda Piquer, G.2, 3, 4, Author              
Moreira, I. de P. R.2, 3, Author
Quapp, W.5, Author
Affiliations:
1Departament de Química Inorgànica i Orgànica, Secció de Química Orgànica, Universitat de Barcelona, ou_persistent22              
2Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, ou_persistent22              
3Departament de Ciència de Materials i Química Física, Universitat de Barcelona, ou_persistent22              
4Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
5Mathematisches Institut, Universität Leipzig, ou_persistent22              

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 Abstract: An algorithm to locate transition states on a potential energy surface (PES) is proposed and described. The technique is based on the GAD method where the gradient of the PES is projected into a given direction and also perpendicular to it. In the proposed method, named GAD-CD, the projection is not only applied to the gradient but also to the Hessian matrix. Then, the resulting Hessian matrix is block diagonal. The direction is updated according to the GAD method. Furthermore, to ensure stability and to avoid a high computational cost, a trust region technique is incorporated and the Hessian matrix is updated at each iteration. The performance of the algorithm in comparison with the standard ascent dynamics is discussed for a simple two dimensional model PES. Its efficiency for describing the reaction mechanisms involving small and medium size molecular systems is demonstrated for five molecular systems of interest.

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Language(s): eng - English
 Dates: 2018-10-192019-08-212019-10-08
 Publication Status: Published in print
 Pages: 14
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jctc.8b01061
 Degree: -

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Project name : The authors are grateful for the financial support from the Spanish Ministerio de Economı́a y Competitividad, Projects No. CTQ2016-76423-P, CTQ2017-87773-P/AEI/ FEDER, UE and Spanish Structures of Excellence Marı́a de Maeztu program through grant MDM-2017-0767 and Generalitat de Catalunya, project no. 2017 SGR 348. G.A. acknowledges also the financial support from the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement no 752822.
Grant ID : 752822
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 15 (10) Sequence Number: - Start / End Page: 5426 - 5439 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832