scholarly journals Global Reaction Route Mapping for Surface Adsorbed Molecules: A Case Study for H2O on Cu(111) Surface

2018 ◽  
Vol 47 (4) ◽  
pp. 396-399 ◽  
Author(s):  
Satoshi Maeda ◽  
Kanami Sugiyama ◽  
Yosuke Sumiya ◽  
Makito Takagi ◽  
Kenichiro Saita
Keyword(s):  
Reaction Route ◽  
Adsorbed Molecules ◽  
Global Reaction

scholarly journals Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au5

2015 ◽  
Vol 143 (1) ◽  
pp. 014301 ◽  
Author(s):  
Yu Harabuchi ◽  
Yuriko Ono ◽  
Satoshi Maeda ◽  
Tetsuya Taketsugu
Keyword(s):  
Gold Cluster ◽  
Reaction Pathways ◽  
Reaction Route ◽  
Global Reaction

scholarly journals Exploring the full catalytic cycle of rhodium(i)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation

2017 ◽  
Vol 8 (6) ◽  
pp. 4475-4488 ◽  
Author(s):  
Takayoshi Yoshimura ◽  
Satoshi Maeda ◽  
Tetsuya Taketsugu ◽  
Masaya Sawamura ◽  
Keiji Morokuma ◽  
...  
Keyword(s):  
Graph Theory ◽  
Reaction Mechanism ◽  
Catalytic Cycle ◽  
Theory Approach ◽  
Allylic Amines ◽  
Reaction Route ◽  
Reaction Method ◽  
Mapping Strategy ◽  
Global Reaction ◽  
Induced Reaction

The reaction mechanism of the cationic rhodium(i)–BINAP complex catalysed isomerisation of allylic amines was explored using the artificial force induced reaction method with the global reaction route mapping strategy.

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