scholarly journals Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon

2017 ◽  
Vol 95 (18) ◽  
Author(s):  
Makito Takagi ◽  
Tetsuya Taketsugu ◽  
Hiori Kino ◽  
Yoshitaka Tateyama ◽  
Kiyoyuki Terakura ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Global Search ◽  
Reaction Method ◽  
Induced Reaction

scholarly journals Global Search for Structures of Carbon Crystal Under Ultrahigh Pressure

2020 ◽  
Author(s):  
Makito Takagi ◽  
Satoshi Maeda
Keyword(s):  
Boundary Conditions ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Global Search ◽  
Systematic Search ◽  
Ultrahigh Pressure ◽  
Reaction Method ◽  
Induced Reaction ◽  
Carbon Crystal

In this study, a systematic search for structures of carbon crystal under ultrahigh pressure was performed by using the artificial force induced reaction method including periodic boundary conditions (PBC/SC-AFIR). To perform a search under an arbitrary pressure, an algorithm to take account of pressure was implemented in the GRRM program. At 100 GPa, the search generated 710 unique structures automatically. These structures were compared with 982 structures obtained by the search under zero pressure. The structures at 100 GPa were much denser than those under zero pressure. Besides, new structures that were denser than diamond were obtained at 100 GPa.

scholarly journals Global Search for Structures of Carbon Crystal Under Ultrahigh Pressure

2020 ◽  
Author(s):  
Makito Takagi ◽  
Satoshi Maeda
Keyword(s):  
Boundary Conditions ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Global Search ◽  
Systematic Search ◽  
Ultrahigh Pressure ◽  
Reaction Method ◽  
Induced Reaction ◽  
Carbon Crystal

In this study, a systematic search for structures of carbon crystal under ultrahigh pressure was performed by using the artificial force induced reaction method including periodic boundary conditions (PBC/SC-AFIR). To perform a search under an arbitrary pressure, an algorithm to take account of pressure was implemented in the GRRM program. At 100 GPa, the search generated 710 unique structures automatically. These structures were compared with 982 structures obtained by the search under zero pressure. The structures at 100 GPa were much denser than those under zero pressure. Besides, new structures that were denser than diamond were obtained at 100 GPa.

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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