Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Climbing-image-NEB

For a description of the NEB method and a comparison of the NEB method with other chain of states methods for determining transition states without the use of the Hessian matrix, see D. Sheppard, R. Terrell, and G. Henkelman, J. Chem. Phys. 128 (2008), 134106. The climbing image NEB method is described in G. Henkelman, B. P. Ubemaga, and H. Jonsson, J. Chem. Phys. 113 (2000), 9901 9904. Improvements to the NEB method including a better estimation of the tangent to the MEP are described in G. Henkelman and H. Jonsson,... [Pg.160]

Figure 2 The Climbing Image Nudged Elastic Band method, CI-NEB. An elastic band is... Figure 2 The Climbing Image Nudged Elastic Band method, CI-NEB. An elastic band is...
Fig. 14 NEB force projections for a typical image i and a climbing image /. Reprinted with permission from Sheppard et al. [148], Copyright 2012, AIP Publishing LLC... Fig. 14 NEB force projections for a typical image i and a climbing image /. Reprinted with permission from Sheppard et al. [148], Copyright 2012, AIP Publishing LLC...
Recently, a modification of the NEB method has been developed, the Climbing Image - There, one of the images, the one diat turns out to have the highest... [Pg.279]


See other pages where Climbing-image-NEB is mentioned: [Pg.149]    [Pg.279]    [Pg.279]    [Pg.77]    [Pg.78]    [Pg.42]    [Pg.149]    [Pg.279]    [Pg.279]    [Pg.77]    [Pg.78]    [Pg.42]    [Pg.147]    [Pg.279]    [Pg.295]    [Pg.279]    [Pg.401]    [Pg.131]    [Pg.130]    [Pg.279]    [Pg.26]    [Pg.179]    [Pg.287]    [Pg.287]    [Pg.516]    [Pg.226]    [Pg.287]   
See also in sourсe #XX -- [ Pg.42 ]




SEARCH



Climb

© 2024 chempedia.info