Sökning: "computational atomic structure"

Visar resultat 1 - 5 av 65 avhandlingar innehållade orden computational atomic structure.

1. 1. Theoretical Studies of Atomic Structure, Radiative Transitions and Interference Effects

   Författare :Martin Andersson; Fysiska institutionen; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Naturvetenskap; Natural science; Computational physics; Zeeman; Transition rate; Lifetime; Hyperfine structure; Interference; Atomic structure;

   Sammanfattning : Theoretical calculations concerning the advanced understanding of atomic structure and transitions has been performed for some atomic systems. The importance of different types of correlation depending on system has been investigated both using relativistic and non-relativistic quantum mechanics. LÄS MER

3. 2. Atomic Electrons as Sensitive Probes of Nuclear Properties and Astrophysical Plasma Environments : A Computational Approach

   Författare :Asimina Papoulia; Matematisk fysik; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Fysicumarkivet A:2021:Papoulia; Computational atomic structure; Relativistic atomic theory; Transition probabilities; Abundance analysis; Landé g­-factors; Hyperfine structure; Nuclear quadrupole moments; Isotope shift; Field shift; Nuclear deformation;

   Sammanfattning : This thesis deals with the relativistic modeling of atoms and ions. To interpret the stellar spectra and gain more insight from astrophysical observations, the underlying processes that generate the spectra need to be well understood and described. LÄS MER

4. 3. Computational Atomic Structure: Applications to Astrophysics and Nuclear Structure

   Författare :Asimina Papoulia; Matematisk fysik; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : This thesis deals with the modelling of atoms and ions. In heavy systems, where the effect of the nuclear size must be considered, a fully relativistic treatment based on the Dirac-Coulomb Hamiltonian is needed. LÄS MER

5. 4. Computational Insights on Functional Materials for Clean Energy Storage : Modeling, Structure and Thermodynamics

   Författare :Tanveer Hussain; Rajeev Ahuja; Caetano R. Miranda; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Molecular dynamics; Hydrogen storage; Chemisorption; Physisorption; Functionalization; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. LÄS MER

7. 5. Modern Computational Physical Chemistry : An Introduction to Biomolecular Radiation Damage and Phototoxicity

   Författare :Jorge Llano; Leif A. Eriksson; Ulf Ryde; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Biology; statistical mechanics; biophysical chemistry; interface; surface thermodynamics; bioelectrochemistry; ionizing radiation; radiation therapy; condensed matter; computational chemistry; nucleic acids; radiation damage; electrode potential; electronic transport; photochemistry; strand break; photodynamic action; cytostatic; solvation; solvated electron; absolute potential; chemical potential; Biologi; Biology; Biologi;

   Sammanfattning : The realm of molecular physical chemistry ranges from the structure of matter and the fundamental atomic and molecular interactions to the macroscopic properties and processes arising from the average microscopic behaviour.Herein, the conventional electrodic problem is recast into the simpler molecular problem of finding the electrochemical, real chemical, and chemical potentials of the species involved in redox half-reactions. LÄS MER