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Analysis and Visualization of Energy Densities. II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations()
Inspired by the analysis of Kohn-Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations. Using ethylene-tetrafluoroethylene and oxyluciferin–water complexes as examples, distinctive dis...
שמור ב:
| הוצא לאור ב: | Phys Chem Chem Phys |
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| Main Authors: | , , , , , , , , , |
| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
2020
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| נושאים: | |
| גישה מקוונת: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8258743/ https://ncbi.nlm.nih.gov/pubmed/33216085 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0cp04207b |
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