Integrating Density Functional Theory Modeling with Experimental Data to Understand and Predict Sorption Reactions: Exchange of Salicylate for Phosphate on Goethite
Density functional theory (DFT) calculations are a quantum mechanical approach that can be used to model chemical reactions on an atomistic scale. DFT provides predictions on structures, thermodynamics, spectroscopic parameters and kinetics that can be compared against experimentally determined data...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-04-01
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| Series: | Soil Systems |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2571-8789/4/2/27 |