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of 3
pro vyhledávání: '"Freyja B. Dagbjartsdóttir"'
Autor:
Aki Vehtari, Vilhjálmur Ásgeirsson, Olli-Pekka Koistinen, Hannes Jónsson, Freyja B. Dagbjartsdóttir
Publikováno v:
The Journal of chemical physics. 147(15)
Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequently calculated using the nudged elastic band method, where an initial
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a54a6eec0a358d72adc8ca4a3bdd778c
https://pubmed.ncbi.nlm.nih.gov/29055305
https://pubmed.ncbi.nlm.nih.gov/29055305
Autor:
Koistinen, Olli-Pekka
Publication I: Olli-Pekka Koistinen, Emile Maras, Aki Vehtari, and Hannes Jónsson. Minimum energy path calculations with Gaussian process regression. Nanosystems: Physics, Chemistry, Mathematics, volume 7, issue 6, pages 925-935, December 2016. DOI:
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______3712::24bef03f4f15fd170b25b4f9ba0c3752
https://hdl.handle.net/20.500.11815/1460
https://hdl.handle.net/20.500.11815/1460
Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art compu