Sökning: "computational chemistry"
Visar resultat 16 - 20 av 336 avhandlingar innehållade orden computational chemistry.
16. Influence of Aromaticity on Excited State Structure, Reactivity and Properties
Sammanfattning : This thesis describes work that could help development of new photochemical reactions and light-absorbing materials. Focus is on the chemical concept "aromaticity" which is a proven conceptual tool in developing thermal chemical reactions. It is here shown that aromaticity is also valuable for photochemistry. LÄS MER
17. Quantum Chemical Studies of Mechanisms and Stereoselectivities of Organocatalytic Reactions
Sammanfattning : As the field of organocatalysis is growing, it is becoming more important to understand the specific modes of action of these new organic catalysts. Quantum chemistry, in particular density functional theory, has proven very powerful in exploring reaction mechanisms as well as selectivities in organocatalytic reactions, and is the tool used in this thesis. LÄS MER
18. Computational Ecotoxicology
Sammanfattning : Human society has progressed by polluting ecosystems since at least the early industrial revolution. Large amounts of harmful chemical compounds have been dispersed in soils, seas, ground waters and wildlife habitats by industrial and anthropomorphic activities over the last two centuries, leading to a persistent toxicological load on the environment. LÄS MER
19. Conjugation in Organic Group 14 Element Compounds : Design, Synthesis and Experimental Evaluation
Sammanfattning : This thesis focuses on the chemical concept of conjugation, i.e., electron delocalization, and the effect it has on electronic and optical properties of molecules. LÄS MER
20. Transition metal and alloy catalysts in the light of computational materials modelling
Sammanfattning : This thesis is built around two pillars. One is heterogeneous catalysis in the broader context of green chemistry. The focus here is on identifying catalytically active materials suitable for the valorization of renewable feedstocks. LÄS MER