Sökning: "theoretical contribution"

Visar resultat 1 - 5 av 654 avhandlingar innehållade orden theoretical contribution.

  1. 1. Electrostatic Interactions In and Between Biomolecules

    Författare :Mikael Lund; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Fysikalisk kemi; Physical chemistry; Protein-protein interactions; Molecular modelling; Proton binding; Protein electrostatics; Monte Carlo simulation; Charge regulation; Teoretisk kemi; kvantkemi;

    Sammanfattning : Electrostatic interactions in bio-molecular systems are important not only in the living cell but also in more technical applications. Using molecular simulation as well as approximate theories the properties of a number of aqueous protein solutions have been studied. LÄS MER

  3. 2. Understanding Electron Transport Properties of Molecular Electronic Devices

    Författare :Mathias Kula; Yi Luo; Giovanni Guniberti; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : his thesis has been devoted to the study of underlying mechanisms for electron transport in molecular electronic devices. Not only has focus been on describing the elastic and inelastic electron transport processes with a Green's function based scattering theory approach, but also on how to construct computational models that are relevant to experimental systems. LÄS MER

  4. 3. Theoretical Studies on Electronic and Vibrationally Resolved Multi-Photon Absorption and Dichroism

    Författare :Na Lin; Yi Luo; Marcel Nooijen; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Multi-photon absorption and dichroism; Vibronically resolved spectroscopy; Quantum chemistry; Kvantkemi;

    Sammanfattning : This thesis presents time-dependent density functional theory studies on electronic and vibronically resolved linear and nonlinear optical absorption and dichroism spectra of organic molecules. Special attention has been paid to the influence of solvent environment and molecular vibrations on one-, two- and three-photon absorption and one- and two-photon circular dichroism. LÄS MER

  5. 4. Triplet Excitation Energy Transfer in Donor-Bridge-Acceptor Systems: Experimental and Theoretical Investigations

    Författare :Mattias P Eng; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; self-assembled monolayer; density functional theory; triplet excitation energy transfer; gold porphyrin; electron transfer; spectroscopy; superexchange; electronic coupling;

    Sammanfattning : This thesis is a contribution to the understanding of bridge mediation of electron exchange processes in Donor-Bridge-Acceptor (D-B-A) systems. The field of research is relevant for the development and optimization of dye-sensitized solar cells, artificial photosynthesis, and the possible future development of molecular electronic devices. LÄS MER

  7. 5. Thermal Expansion and Local Environment Effects in Ferromagnetic Iron-Based Alloys : A Theoretical Study

    Författare :François Liot; Igor Abrikosov; Peter Mohn; Linköpings universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP;

    Sammanfattning : The Nobel Prize for Physics 1920 was awarded to C.-E. Guillaume for his discovery of properties of nickel steels. He had previously observed that certain iron-nickel alloys exhibit the Invar effect i. LÄS MER