Essays about: "ab initio"

Showing result 16 - 20 of 40 essays containing the words ab initio.

1. 16. Structural integrity of highly ionized peptides

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

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

   Abstract : 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. READ MORE

3. 17. The self-screening correction to RPA and GW – A model and ab initio study

   University essay from Lunds universitet/Matematisk fysik; Lunds universitet/Fysiska institutionen

   Author : Viktor Christiansson; [2019]
   Keywords : GW approximation; GWA; Random-Phase-Approximation; RPA; Self-screening; Self-screening correction; Beyond RPA; Beyond GW; Physics and Astronomy;

   Abstract : The self-screening error in the GW approximation is studied by applying correction schemes beyond the random-phase approximation in model and ab inito calculations. Two model systems in the form of Hubbard dimers, with one and two orbitals per site respectively, are considered. READ MORE

4. 18. Ab initio simulations of topological phase transitions in Dirac semimetal Cd3As2 doped with Zn and Mn impurities

   University essay from Linnéuniversitetet/Institutionen för fysik och elektroteknik (IFE)

   Author : Andrea Rancati; [2019]
   Keywords : Topological materials; Dirac semimetals; Weyl semimetals; ab initio simulation; first-principles;

   Abstract : In this work we exploit the unique characteristics of a Dirac semimetal material to be symmetry-protected, to investigate dierent topological phase transitions provided by chemical dopings, focusing in particular on the electronic, magnetic and topological properties of the doped systems, studied by the mean of rst-principles methods based on density functional theory (DFT) approach. In particular these doped systems, besides being of interest for investigating the role of topology in solid state physics, could have a great potential for practical application since the dierent topological phases that come along with the chemical dopings allow one to exploit the unique properties of topological materials. READ MORE

5. 19. A quantum chemical study of electronic circular dichroism in alanine oligopeptides

   University essay from KTH/Skolan för teknikvetenskap (SCI)

   Author : Thomas Agrenius Gustafsson; [2018]
   Keywords : ;

   Abstract : Circular dichroism (CD) spectroscopy, exploiting the wavelength-dependentdifferential absorption of left- and right-handed circularly polarized light, isa popular method of protein characterization. Theoretically computed CDspectra from quantum mechanical computer models of peptides can widen theapplicability of the method. READ MORE

6. 20. 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