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Equilibrium Bond Lengths from Orbital-Free Density Functional Theory
This work presents an investigation to model chemical bonding in various dimers based on the atomic fragment approach. The atomic fragment approach is an ab-initio, parameter-free implementation of orbital-free density functional theory which is based on the bifunctional formalism, i.e., it uses bot...
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| Publicado no: | Molecules |
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| Autor principal: | |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7221999/ https://ncbi.nlm.nih.gov/pubmed/32294892 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25081771 |
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