Search for dissertations about: "Computational Chemistry"

Showing result 16 - 20 of 334 swedish dissertations containing the words Computational Chemistry.

  2. 16. Influence of Aromaticity on Excited State Structure, Reactivity and Properties

    Author : Kjell Jorner; Henrik Ottosson; Rainer Herges; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; photochemistry; aromaticity; computational chemistry; Chemistry with specialization in Organic Chemistry; Kemi med inriktning mot organisk kemi;

    Abstract : 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. READ MORE

  4. 17. Quantum Chemical Studies of Mechanisms and Stereoselectivities of Organocatalytic Reactions

    Author : Peter Hammar; Hans Ågren; Fahmi Himo; Gregori Ujaque; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi; Organic chemistry; Organisk kemi;

    Abstract : 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. READ MORE

  5. 18. Computational Ecotoxicology

    Author : Sergio Manzetti; David Van der Spoel; Janez Mavri; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; pollutants; simulation; molecular; dynamic; quantum; chemistry; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

    Abstract : 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. READ MORE

  6. 19. Conjugation in Organic Group 14 Element Compounds : Design, Synthesis and Experimental Evaluation

    Author : Rikard Emanuelsson; Henrik Ottosson; Rik Tykwinski; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; conjugation; conductance; electronic structure; Group 14 elements; hyperconjugation; molecular electronics; organosilicon chemistry; Chemistry with specialization in Organic Chemistry; Kemi med inriktning mot organisk kemi;

    Abstract : 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. READ MORE

  7. 20. Transition metal and alloy catalysts in the light of computational materials modelling

    Author : Ageo Meier de Andrade; Peter Broqvist; Jolla Kullgren; Elsebeth Schröder; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; dispersion corrections; density functional analysis; transition metal; alloys; work function; lignin valorization; keto-enol tautomerization; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

    Abstract : 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. READ MORE