Big Chemical Encyclopedia

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

Articles Figures Tables About

Climbing image/nudged elastic band method

Figure 9.11 Several minimum energy paths for O2 dissociation on PtsCo) 11) (labeled by respective initial states), generating ML of atomic O, compared with equilibrium and 2% compressed Pt(lll). The points on each path are the images or states used to discretize the path with the climbing-image nudged elastic band method. The zero of the energy axis corresponds to an O2 molecule and the respective clean surfaces at infinite separation. The points located on the right vertical axis represent atomic O at ML. (Reproduced with permission from Xu et al. [2004].)... Figure 9.11 Several minimum energy paths for O2 dissociation on PtsCo) 11) (labeled by respective initial states), generating ML of atomic O, compared with equilibrium and 2% compressed Pt(lll). The points on each path are the images or states used to discretize the path with the climbing-image nudged elastic band method. The zero of the energy axis corresponds to an O2 molecule and the respective clean surfaces at infinite separation. The points located on the right vertical axis represent atomic O at ML. (Reproduced with permission from Xu et al. [2004].)...
Henkelman G, Uberuaga BP, Jonsson H. 2000. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys 113 9901-9904. [Pg.309]

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...
See other pages where Climbing image/nudged elastic band method is mentioned: [Pg.147]    [Pg.295]    [Pg.214]    [Pg.179]    [Pg.147]    [Pg.295]    [Pg.214]    [Pg.179]    [Pg.275]    [Pg.130]    [Pg.26]    [Pg.516]    [Pg.131]    [Pg.42]   


SEARCH



Climb

Climbing image nudged elastic band

Imaging method

Nudged Elastic Band

Nudged-elastic-band method

© 2024 chempedia.info