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stk: A python toolkit for supramolecular assembly

A tool for the automated assembly, molecular optimization and property calculation of supramolecular materials is presented. stk is a modular, extensible and open‐source Python library that provides a simple Python API and integration with third party computational codes. stk currently supports the...

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Dades bibliogràfiques
Publicat a:J Comput Chem
Autors principals: Turcani, Lukas, Berardo, Enrico, Jelfs, Kim E.
Format: Artigo
Idioma:Inglês
Publicat: John Wiley & Sons, Inc. 2018
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC6585955/
https://ncbi.nlm.nih.gov/pubmed/30247770
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25377
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