Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays
We present an overview of how to use quantum mechanical calculations to predict vibrational frequencies of molecules and materials such as clays and silicates. Other methods of estimating vibrational frequencies are mentioned, such as classical molecular dynamics simulations; references are given fo...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2019-02-01
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| Series: | Minerals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2075-163X/9/3/141 |