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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: Zhang, Peng, Truhlar, Donald G., Gao, Jiali
Médium: Artigo
Jazyk:Inglês
Vydáno: 2012
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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