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Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods
To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy...
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| Publicado en: | J Chem Phys |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
AIP Publishing LLC
2017
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5469681/ https://ncbi.nlm.nih.gov/pubmed/29096452 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4985605 |
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