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Calculation of the Vibrational Stark Effect Using a First-Principles QM/MM Approach
The proper description of the electric environment of condensed phases is a critical challenge for force field methods. To test and validate the ability of the CHARMM additive force field to describe the electric environment in aqueous solution combined QM/MM calculations have been used to calculate...
Αποθηκεύτηκε σε:
| Κύριοι συγγραφείς: | , |
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| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
2011
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| Θέματα: | |
| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3058488/ https://ncbi.nlm.nih.gov/pubmed/21423871 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jz101657s |
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