Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on <i>f</i>-Electron Materials: The Case of Cesium Uranyl Chloride
The chemistry of <i>f</i>-electrons in lanthanide and actinide materials is yet to be fully rationalized. Quantum-mechanical simulations can provide useful complementary insight to that obtained from experiments. The quantum theory of atoms in molecules and crystals (QTAIMAC), through th...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-07-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/26/14/4227 |