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Accurate Prediction of Core Properties for Chiral Molecules using Pseudo Potentials
Pseudo potentials (PPs) constitute perhaps the most common way to treat relativity, often in a formally non-relativistic framework, and reduce the electronic structure to the chemically relevant part. The drawback is that orbitals obtained in this picture (called pseudo orbitals (POs)) show a redu...
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| 格式: | Dissertation |
| 語言: | 英语 |
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Philipps-Universität Marburg
2018
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| 在線閱讀: | PDF-Volltext |
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