Essays about: "pamela svensson uppsala"

Found 4 essays containing the words pamela svensson uppsala.

  1. 1. Everything you wanted to know about the TPA molecule adsorbed on Au(111)

    University essay from Uppsala universitet/Materialteori

    Author : Pamela H.W. Svensson; [2020]
    Keywords : Everything; you; wanted; to; know; about; TPA; molecule; adsrobed; on; Au; Au 111 ; Triphenylamin; Triphenylamine; DFT; Quantum; Espresso; QE; Generating; Pseudopotentials; NEXAFS; DOS; PDOS; simulations; organic; solar; cell; perovskite; HTM; HCH; NCH; FCH; PP; geometry; optimization;

    Abstract : The electronic properties of Triphenylamine (TPA) in gas phase and adsorbed on gold(111) have been simulated with Quantum Espresso using Density Functional Theory (DFT). To better understand how the presence of a gold surface affects sunlight absorption in the system, partial Density Of States (pDOS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) of the system have been calculated. READ MORE

  3. 2. Valence Band Properties of the Ruthenium Complex Catalyst Using Ab Initio Theory

    University essay from Uppsala universitet/Materialteori

    Author : Pamela H.W. Svensson; [2018]
    Keywords : Valence; Band; Properties; of; the; Ruthenium; Complex; Catalyst; Using; Ab; Initio; Theory; DFT; DOS; pDOS;

    Abstract : Ruthenium complexes has been geometrically optimized with different combinations of basis sets. Using single point calculation, the Density of States and partial Density of States has been calculated. RuIII-OH2 experienced a shift towards higher binding energies. READ MORE

  4. 3. Molecular Dynamics Simulations of CsCl in Water

    University essay from Uppsala universitet/Molekyl- och kondenserade materiens fysik

    Author : Pamela H.W. Svensson; [2017]
    Keywords : Molecular; Dynamics; Simulations; of; CsCl; in; Water; md; gromacs; calculation; salt; Large; Angle; X-ray; Scattering; LAXS;

    Abstract : Salt is a common substance of which the structure has been investigated in this study. Molecular dynamics simulations has been performed of a solution of Caesium Chloride in water for four different concentrations. READ MORE

  5. 4. DFT investigations of the donor-acceptor couple CuPc/C60

    University essay from Uppsala universitet/Materialteori

    Author : Pamela Svensson; [2016]
    Keywords : DFT; donor; acceptor; couple; CuPc; C60; XPS; XES; NEXAFS; spectroscopy; organic; solar; cell; buckminsterfullerene; copper; phthalocyanine; blue;

    Abstract : The donor-acceptor couple CuPc/C60 has been the subject of recent studies in organic solar cells due to its combined abilities in light absorption (CuPc) and charge transport (C60). By better understanding the electronic and geometric nature of the system it is possible to shed light on how the molecules act under different conditions. READ MORE