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TAO-DFT-Based Ab Initio Molecular Dynamics

Recently, AIMD (ab initio molecular dynamics) has been extensively employed to explore the dynamical information of electronic systems. However, it remains extremely challenging to reliably predict the properties of nanosystems with a radical nature using conventional electronic structure methods (e...

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Detalhes bibliográficos
Publicado no:Front Chem
Main Authors: Li, Shaozhi, Chai, Jeng-Da
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7674663/
https://ncbi.nlm.nih.gov/pubmed/33251184
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2020.589432
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