Essays about: "pDOS"

Found 3 essays containing the word pDOS.

  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. Characterization of two Protein Disulfide Oxidoreductases from Thermophilic Organisms Pyrococcus furiosus and Aquifex aeolicus : Characterization of two Protein Disulfide Oxidoreductases

    University essay from Institutionen för livsvetenskaper

    Author : Karin Fürtenbach; [2008]
    Keywords : PDO; protein disulfide oxidoreductase; Pyrococcus furiosus; Aquifex aeolicus; disulfide;

    Abstract : Members of the thioredoxin superfamily of proteins catalyze disulfide bond reduction and oxidation using the active site C-X-X-C sequence. In hyperthermophilic organisms, cysteine side chains were expected in low abundance since they were not believed to endure the high temperatures under which they grow. READ MORE