Sökning: "density functional theory"

Visar resultat 1 - 5 av 67 uppsatser innehållade orden density functional theory.

  1. 1. Optimizing a Single Atom Catalyst for theOxygen Evolution Reaction using DensityFunctional Theory

    Uppsats för yrkesexamina på avancerad nivå, KTH/Skolan för kemi, bioteknologi och hälsa (CBH)

    Författare :Vivien Hjelm; [2019]
    Nyckelord :Single atom catalyst; oxygen evolution reaction; density functional theory; heterogeneous catalyst; transition metals;

    Sammanfattning : The growing interest of renewable fuel and energy sources has steadily increased over time due to climate changes. Research is being made around the world to find solutions for the different problems; one possible solution is to produce hydrogen gas to help phase out the usage of fossil fuels. LÄS MER

  2. 2. Structural integrity of highly ionized peptides

    Uppsats för yrkesexamina på avancerad nivå, Uppsala universitet/Molekyl- och kondenserade materiens fysik

    Författare :Ibrahim Eliah Dawod; [2019]
    Nyckelord :X-ray free-electron laser; X-ray imaging; XFEL; Computer simulations; Radiation damage; Ab-initio molecular dynamics; DFT; TDDFT; Excited states; Femtosecond; Bioimaging;

    Sammanfattning : In order to understand the behaviour and function of proteins, their three dimensional structure needs to be known. Determination of macro-molecules’ structures is done using X-ray diffraction or electron microscopy, where the resulting diffraction pattern is used for molecular reconstruction. LÄS MER

  3. 3. Charge transport in a Hubbard-Holstein junction: Preliminary results from a DFT approach.

    Kandidat-uppsats, Lunds universitet/Matematisk fysik; Lunds universitet/Fysiska institutionen

    Författare :Eric Ceccarelli; [2019]
    Nyckelord :Density functional theory; DFT; Hubbard-Holstein; Hubbard-Holstein model; HH; Quantum transport; Physics and Astronomy;

    Sammanfattning : Many-body systems are extremely complicated to describe due to mutual interactions between the constituent particles. This is for example the case of systems with electron-electron (e-e) and electron-phonon (e-ph) interactions. LÄS MER

  4. 4. Exploration of an all-atom thermodynamic model to predict site-specific evolutionary rates in proteins

    Master-uppsats, Lunds universitet/Beräkningsbiologi och biologisk fysik

    Författare :Fábio Dias Correia de Oliveira; [2019]
    Nyckelord :Physics and Astronomy;

    Sammanfattning : Understanding the patterns of evolutionary sequence divergence is fundamental for comparative analyses like phylogenetics or genomics. The rate at which the different sites of protein sequences evolve is multifactorial and the causes of variation among them are highly convoluted. LÄS MER

  5. 5. Artificial Neural Networks to Solve Inverse Problems in Quantum Physics

    Master-uppsats, Lunds universitet/Matematisk fysik; Lunds universitet/Fysiska institutionen

    Författare :Victor Lantz; [2019]
    Nyckelord :Artificial Neural Networks; ANN; Deep learning; Quantum physics; Inverse problem; Inverse; Machine learning; Density functional theory; DFT; Physics; Computational physics; Technology and Engineering;

    Sammanfattning : Inverse problems are important in quantum physics as their solutions are essential in order to describe a number of systems using measurable information, e.g. excitation energies or material properties. The problem with inverse problems is that they are usually very hard to solve. LÄS MER