Computational study of one-step polar Diels–Alder reactions using the NEB method for the minimum energy paths search-Reference-Cited by-同舟云学术

Computational study of one-step polar Diels–Alder reactions using the NEB method for the minimum energy paths search

Published:2017-02-10 Issue:8 Volume:43 Page:644-655
ISSN:0892-7022
Container-title:Molecular Simulation
language:en
Short-container-title:Molecular Simulation

Author:

Díaz Miguel A.¹,Parra José G.¹,Coll David S.²

Affiliation:

1. Laboratorio de Química Computacional, Departamento de Química, Universidad de Carabobo, Bárbula, Venezuela

2. Laboratorio de Físico-Química Teórica de Materiales, Centro de Química Instituto Venezolano de Investigaciones Científicas, Altos de Pipe, Venezuela

Publisher

Informa UK Limited

Subject

Condensed Matter Physics,General Materials Science,General Chemical Engineering,Modeling and Simulation,Information Systems,General Chemistry

Link

https://www.tandfonline.com/doi/pdf/10.1080/08927022.2017.1287910

Reference59 articles.

1. Nudged elastic band method for finding minimum energy paths of transitions

2. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

3. The Activated Complex in Chemical Reactions

4. The Activated Complex and the Absolute Rate of Chemical Reactions.

5. Journal of Computational Chemistry

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