A graph-based short-cut to low-energy structures.
J Comput Chem
; 35(22): 1618-20, 2014 Aug 15.
Article
in En
| MEDLINE
| ID: mdl-24962943
ABSTRACT
A new graph-based move class for global optimization of cluster structures is presented. Its performance and efficiency is analyzed for water clusters (H2O)n, n = 24, 61. This analysis indicates superior basin exploitation capabilities of the new move class for large clusters, compared to traditional moves.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
J Comput Chem
Journal subject:
QUIMICA
Year:
2014
Type:
Article
Affiliation country:
Germany