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Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation
Recently, a new method [P. Partovi-Azar and D. Sebastiani, J. Chem. Phys. 152, 064101 (2020)] was proposed to increase the efficiency of proton transfer energy calculations in density functional theory by using the T [Formula: see text] state with additional optimized effective potentials instead of...
שמור ב:
| הוצא לאור ב: | Micromachines (Basel) |
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| Main Authors: | , |
| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
MDPI
2021
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| נושאים: | |
| גישה מקוונת: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8226891/ https://ncbi.nlm.nih.gov/pubmed/34200610 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/mi12060679 |
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