Atomic decomposition of molecular properties
In this thesis, new methodology of computing properties aimed for multipleapplications is developed. We use quantum mechanics to compute propertiesof molecules, and having these properties as a basis, we set up equations basedon a classical reasoning. These approximations are shown to be quite good...
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| Format: | Doctoral Thesis |
| Language: | English |
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KTH, Teoretisk kemi och biologi
2016
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-187168 http://nbn-resolving.de/urn:isbn:978–91–7729–014–8 |