Quantum Mechanical Calculations of Thermoelectrical Polymers and Organic Molecules
The subject of the present licentiate thesis is density functional theorybased electronic structure calculations of organic thermoelectric materials and novel organic molecules. We used the Car-Parrinello molecular dynamics method in order to investigate the electronic structure of “green energy” an...
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| Format: | Others |
| Language: | English |
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KTH, Materialfysik, MF
2015
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-168430 http://nbn-resolving.de/urn:isbn:978-91-7595-542-1 |