Multistate Metadynamics with Electronic Collective Variables
The aim of this thesis was to develop new automatic enhanced sampling methods by extending the idea of Parrinello’s metadynamics to multistate problems and by introducing new quantum-mechanical electronic collective variables. These methods open up a rich perspective for applications to the photophy...
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| Format: | Doctoral Thesis |
| Language: | English |
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2019
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| Online Access: | https://opus.bibliothek.uni-wuerzburg.de/frontdoor/index/index/docId/19163 http://nbn-resolving.de/urn:nbn:de:bvb:20-opus-191638 https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-191638 https://opus.bibliothek.uni-wuerzburg.de/files/19163/lindner_joachim_multistatemetadynamics.pdf |