Sökning: "NATURVETENSKAP Kemi Teoretisk kemi"

Visar resultat 16 - 20 av 489 avhandlingar innehållade orden NATURVETENSKAP Kemi Teoretisk kemi.

  1. 16. Low temperature CO oxidation over Pt/CeO2

    Författare :Noemi Bosio; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Heterogeneous catalysis; Cerium oxide; CO oxidation; kinetic Monte Carlo; density functional theory;

    Sammanfattning : The oxidation of CO to CO2 is a widely studied reaction not only for its practical applications but also for its apparent simplicity. CO oxidation is, in fact, often used as a model reaction for other oxidation reactions. LÄS MER

  3. 17. Building Blocks for the Assembly of Nanostructures

    Författare :Tina Gschneidtner; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; molecules; Self-Assembly; sensing; nanoparticles; plasmon;

    Sammanfattning : The natural world and many man made technologies are driven by self-assembly, involving the autonomous organization of individual components as a result of specific local interactions into functional structures. Self-assembly is a platform from which to construct materials with a high complexity, in high precision, with an inbuilt error- correction system due to its dynamic nature. LÄS MER

  4. 18. Development and characterization of damped cubic response functions with application to two-photon absorption

    Författare :Tobias Fahleson; Patrick Norman; Joanna Kauczor; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Molecular response to electromagnetic fields - static or optical - within a framework of perturbation theory diverges close to resonance with molecular transitionen energies, and need work-around solutions for real-valued response functions. This licentiate thesis deals with nonlinear response, with focus being on cubic polarizaibilities, and outlines the underlying mathematics for exact-state and approximatestate, complex-valued response functions applicable to quantum chemical computation. LÄS MER

  5. 19. Microkinetic Modeling of Nanoparticle Catalysis using Density Functional Theory

    Författare :Mikkel Jørgensen; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Density Functional Theory; Methane oxidation; Mean-field approximation; Microkinetic modeling; Kinetic Monte Carlo; Nanoparticles; Entropy; CO oxidation; Catalysis;

    Sammanfattning : Heterogeneous catalysis is vitally important to modern society, and one path towardsrational catalyst design is through atomistic scale understanding. The atomistic scalecan be linked to macroscopic observables by microkinetic models based on first-principlescalculations. LÄS MER

  7. 20. Computational Design of Molecular Motors and Excited-State Studies of Organic Chromophores

    Författare :Baswanth Oruganti; Bo Durbeej; Aurélie Perrier; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : This thesis presents computational quantum chemical studies of molecular motors and excited electronic states of organic chromophores.The first and major part of the thesis is concerned with the design of light-driven rotary molecular motors. LÄS MER