- Alternative title
-
Implementierung und Anwendung von QM/MM-Hybridmethoden
- Location
-
Deutsche Nationalbibliothek Frankfurt am Main
- Extent
-
Online-Ressource
- Language
-
Englisch
- Notes
-
Würzburg, Universität Würzburg, Dissertation, 2021
- Classification
-
Chemie
- Keyword
-
Computational Chemistry
Theoretical Chemistry
- Event
-
Veröffentlichung
- (where)
-
Würzburg
- (who)
-
Universität Würzburg
- (when)
-
2021
- Creator
-
Sauer, Susanne
- Contributor
-
Engels, Bernd
- DOI
-
10.25972/OPUS-24321
- URN
-
urn:nbn:de:bvb:20-opus-243213
- Rights
-
Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
-
25.03.2025, 1:52 PM CET
Data provider
This object is provided by:
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Sauer, Susanne
- Engels, Bernd
- Universität Würzburg
Time of origin
- 2021
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Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
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Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern
Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties
Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
Development and implementation of new simulation possibilities in the CAST program package
Implementation of new reaction pathway determining methods and study of solvent effects on the excited state nature of perylene based dyes
Computational study on the catalytic mechanism of mtKasA
Mechanistic Insights into SARS Coronavirus Main Protease by Computational Chemistry Methods
New Tabu-Search Algorithms for the Exploration of Energy Landscapes of Molecular Systems
Prediction of charge and energy transport in organic crystals with quantum chemical protocols employing the hopping model
On the correlation between the electronic structure and transport properties of [2.2]paracyclophanes and other aromatic systems
Non-standard computational approaches applied to molecular systems
Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern
Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties
Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants
Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
Development and implementation of new simulation possibilities in the CAST program package
Implementation of new reaction pathway determining methods and study of solvent effects on the excited state nature of perylene based dyes
Computational study on the catalytic mechanism of mtKasA
Mechanistic Insights into SARS Coronavirus Main Protease by Computational Chemistry Methods
New Tabu-Search Algorithms for the Exploration of Energy Landscapes of Molecular Systems
Prediction of charge and energy transport in organic crystals with quantum chemical protocols employing the hopping model
On the correlation between the electronic structure and transport properties of [2.2]paracyclophanes and other aromatic systems