Search for dissertations about: "Kvantkemi"

Showing result 1 - 5 of 59 swedish dissertations containing the word Kvantkemi.

  1. 1. Quantum photoelectrochemistry : Theoretical studies of organic adsorbates on metal oxides surfaces

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Petter Persson; Uppsala universitet.; [2000]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi; Quantum Chemistry; kvantkemi; Quantum chemistry; Quantum chemistry; photoelectrochemistry; metal oxide surfaces; organic adsorbates; Kvantkemi;

    Abstract : Interactions between organic molecules and transition metal oxide surfaces have been investigated by means of quantum chemical calculations. The studies have been aimed at understanding electrode-adsorbate interactions in photoelectrochemical devices, such as dye-sensitized solar cells. READ MORE

  2. 2. Quantum Chemical Studies of Protein-Bound Chromophores, UV-Light Induced DNA Damages, and Lignin Formation

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Bo Durbeej; Uppsala universitet.; [2004]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; quantum chemistry; calculations; density functional theory; excited states; photochemistry; chromophores; absorption spectra; bathochromic shift; isomerization; UV radiation; DNA damages; cycloaddition reactions; photoenzymic repair; electron transfer; lignin; polymerization; phenoxy radicals; dilignols; Kvantkemi; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi;

    Abstract : Quantum chemical methods have been used to provide a better understanding of the photochemistry of astaxanthin and phytochromobilin; the photoenzymic repair of UV-light induced DNA damages; and the formation of lignin. The carotenoid astaxanthin (AXT) is responsible for the colouration of lobster shell. READ MORE

  3. 3. Computational Investigation of Dye-Sensitized Solar Cells

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Mattias Nilsing; Uppsala universitet.; [2007]
    Keywords : Quantum chemistry; titanium dioxide; anatase; rutile; pyridine; perylene; nanostructured; interface; electronic coupling; electron injection; quantum chemistry; phosphonic acid; Kvantkemi;

    Abstract : Interfaces between semiconductors and adsorbed molecules form a central area of research in surface science, occurring in many different contexts. One such application is the so-called Dye-Sensitized Solar Cell (DSSC) where the nanostructured dye-semiconductor interface is of special interest, as this is where the most important ultrafast electron transfer process takes place. READ MORE

  4. 4. Quantum Chemical Studies of Radical Cation Rearrangement, Radical Carbonylation, and Homolytic Substitution Reactions

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Daniel Norberg; Uppsala universitet.; [2007]
    Keywords : Quantum chemistry; quantum chemistry; coupled-cluster; density functional theory; meta-GGA; reaction mechanism; potential energy surface; isomerization; fragmentation; dissociation; condensation; addition; SH2; hydrogen abstraction; iodine atom transfer; complex; weakly interacting system; hyperfine coupling constant; Kvantkemi;

    Abstract : Quantum chemical calculations have been performed to investigate radical cation rearrangement, radical carbonylation, and homolytic substitution reactions of organic molecules.The rearrangement of the bicyclopropylidiene radical cation to the tetramethyleneethane radical cation is predicted to proceed with stepwise disrotatory opening of the two rings. READ MORE

  5. 5. Quantum Dynamics of Molecular Systems and Guided Matter Waves

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Mauritz Andersson; Tamar Seideman; [2001]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; quantum dynamics; femtosecond spectroscopy; photoelectron spectroscopy; resonances; nonadiabatic interaction; coherent state representation; adaptive numerical method; Kvantkemi; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi; Quantum Chemistry; kvantkemi;

    Abstract : Quantum dynamics is the study of time-dependent phenomena in fundamental processes of atomic and molecular systems. This thesis focuses on systems where nature reveals its quantum aspect; e.g. in vibrational resonance structures, in wave packet revivals and in matter wave interferometry. READ MORE