Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

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.

coupled-cluster theory --- explicit correlation --- transition-state theory --- CCSD

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

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.

ab initio --- Transition state theory --- Thermochemistry --- DFT --- Dioxin --- Dibenzofuran --- Groupe additivity --- Kinetics --- QRRK --- Isodesmic reactions

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Chemistry, Organic --- NOMENCLATURE --- INFORMATION SCIENCE --- STEREOCHEMISTRY --- FUNCTIONAL GROUPS --- BOND --- REACTION MECHANISM --- TRANSITION STATE STRUCTURE,PERICYCLIC --- NUCLEAR MAGNETIC RESONANCE --- CARBON-CARBON

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Chimie organique --- Organische chemie --- Thermochimie. --- Cinétique chimique. --- Chimie organique. --- Cinétique chimique. --- Chemistry, Organic --- ORGANIC CHEMISTRY --- STABILITY --- BOND --- REACTION KINETICS --- RADICALS (CHEMISTRY) --- SOLVATION --- MOLECULAR ORBITAL METHODS --- TRANSITION STATE THEORY --- TRANSITION METAL COMPLEXES --- REACTIONS

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Chemical kinetics --- Chemical reaction, Conditions and laws of --- Cinétique chimique --- Réactions chimiques --- Mécanismes --- Reaction mechanisms (Chemistry) --- Inorganic reaction mechanisms --- Mechanisms, Inorganic reaction --- Mechanisms, Reaction (Chemistry) --- Reaction mechanisms, Inorganic --- Chemical reaction, Kinetics of --- Chemical reaction, Rate of --- Chemical reaction, Velocity of --- Chemical reaction rate --- Chemical reaction velocity --- Kinetics, Chemical --- Rate of chemical reaction --- Reaction rate (Chemistry) --- Velocity of chemical reaction --- Chemical affinity --- Reactivity (Chemistry) --- Cinétique chimique --- Réactions chimiques --- Mécanismes --- Reaction kinetics --- Reaction mechanism --- Reactive intermediates --- Transition state structure