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Constant chemical potential approach for quantum chemical calculations in electrocatalysis
In order to simulate electrochemical reactions in the framework of quantum chemical methods, density functional theory, methods can be devised that explicitly include the electrochemical potential. In this work we discuss a Grand Canonical approach in the framework of density functional theory in wh...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Beilstein-Institut
2014
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4077294/ https://ncbi.nlm.nih.gov/pubmed/24991504 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3762/bjnano.5.79 |
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