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FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations
Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research. However, it remains difficult to set up these calculations without expert knowledge. To facilitate the use of such meth...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Public Library of Science
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3445547/ https://ncbi.nlm.nih.gov/pubmed/23028546 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0044480 |
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