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Implementation and application of the explicitly correlated coupled-cluster method in Turbomole

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ISBN: 9783866443921 Year: Pages: 102 p. DOI: 10.5445/KSP/1000011987 Language: ENGLISH
Publisher: KIT Scientific Publishing
Subject: Chemistry (General)
Added to DOAB on : 2019-07-30 20:02:00
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In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF reference wave functions. The usefulness of the developed tool is illustrated with selected chemical applications.

Thermochemistry and Kinetics for the Oxidative Degradation of Dibenzofuran and Precursors

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ISBN: 9783866440852 Year: Pages: VIII, 219 p. DOI: 10.5445/KSP/1000005428 Language: ENGLISH
Publisher: KIT Scientific Publishing
Subject: Chemistry (General)
Added to DOAB on : 2019-07-30 20:01:57
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The emission of dibenzofurans and dioxins from industrial processes is a major environmental concern. Focussing on dibenzofuran, this study tend to improve our understanding of the general oxidation chemistry and to provide a mechanism suitable for future modelling studies.Based on quantum chemical methods, energies, chemical structures and reactions are calculated numerically. Not only stable molecules and radicals, but also transition states are reported in this work.

Diagnosing the Downstream Impact of Extratropical Transition Using Multimodel Operational Ensemble Prediction Systems

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Book Series: Wissenschaftliche Berichte des Instituts für Meteorologie und Klimaforschung des Karlsruher Instituts für Technologie ISSN: 01795619 ISBN: 9783866449848 Year: Volume: 57 Pages: X, 246 p. DOI: 10.5445/KSP/1000032813 Language: ENGLISH
Publisher: KIT Scientific Publishing
Subject: Physics (General)
Added to DOAB on : 2019-07-30 20:01:57
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The study examines the predictability during the extratropical transition (ET) of tropical cyclones using the THORPEX Interactive Grand Global Ensemble (TIGGE), a multimodel ensemble prediction system (EPS). It is shown that TIGGE exhibits more possible development scenarios than a single EPS. By analysing the eddy kinetic energy budget of forecast scenarios for two ET cases, extracted from an EPS, the impact of the transitioning tropical cyclones on the midlatitude flow is studied in detail.

Flow control : theoretical concept of absolute instability

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ISBN: 9783866445314 Year: Pages: 97 p. DOI: 10.5445/KSP/1000016554 Language: ENGLISH
Publisher: KIT Scientific Publishing
Subject: Technology (General)
Added to DOAB on : 2019-07-30 20:01:58
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At the 37th Prandtl memorial lecture on Regions of Viccous Flow, H.Oertel 1994 developed for the first time the stability theory of local perturbations in boundary layers and wake flows, as well as their practical application in the flow control of vehicle flows and the boundary layer of civil aircraft wings.This work presents how the stability theory concept of absolute instability has advanced and proven in practice in the last 15 years in terms of the efficient flow control.

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