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Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions
We describe an Ewald-summation method to incorporate long-range electrostatic interactions into fragment-based electronic structure methods for periodic systems. The present method is an extension of the particle-mesh Ewald technique for combined quantum mechanical and molecular mechanical (QM/MM) c...
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| Hlavní autoři: | , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2012
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3517951/ https://ncbi.nlm.nih.gov/pubmed/22552612 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c2cp23758j |
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