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The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study
[Image: see text] This paper deals with the development and first validation of a composite approach for the simulation of chiroptical spectra in solution aimed to strongly reduce the number of full QM computations without any significant accuracy loss. The approach starts from the quantum mechanica...
שמור ב:
| הוצא לאור ב: | J Chem Theory Comput |
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| Main Authors: | , , |
| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
American
Chemical Society
2020
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| גישה מקוונת: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7222099/ https://ncbi.nlm.nih.gov/pubmed/32250614 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00124 |
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