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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.

Ein Beitrag zur Verbesserung und Erweiterung der Lidar-Signalverarbeitung für Fahrzeuge

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Book Series: Schriftenreihe / Institut für Mess- und Regelungstechnik, Universität Karlsruhe (TH) ISSN: 16134214 ISBN: 9783866441743 Year: Volume: 9 Pages: XII, 126 p. DOI: 10.5445/KSP/1000007047 Language: GERMAN
Publisher: KIT Scientific Publishing
Subject: Technology (General)
Added to DOAB on : 2019-07-30 20:02:01
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Laserscanner werden in Fahrzeugen zur Umfelderfassung eingesetzt. Die vorliegende Arbeit untersucht, wie aus den Messungen des Laserscanners der Abstand und die Bewegung anderer Fahrzeuge bestimmt werden können. Verschiedene Ansätze zur Gruppierung der Messungen werden verglichen und hinsichtlich ihrer Eignung für Fahrzeuge bewertet. Darauf aufbauend wird analysiert, wie der Einfluss stochastischer und deterministischer Fehler auf die Bestimmung von Abstand und Bewegung minimiert werden kann.

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