Sökning: "Theoretical spectroscopy"
Visar resultat 1 - 5 av 360 avhandlingar innehållade orden Theoretical spectroscopy.
1. Conformations of amino acids characterized by theoretical spectroscopy
Sammanfattning : Amino acids are the basic building blocks of proteins. The determinationof their structures plays an important role in correctly describing the functionsof the proteins. LÄS MER
2. The Electronic Structure of Organic Molecular Materials : Theoretical and Spectroscopic Investigations
Sammanfattning : In the present thesis the electronic properties of two organic molecules were studied by means of density functional theory (DFT) in connection to their possible applications in organic photovoltaics and molecular spintronics respectively.The first analysed system is the C60 derivative PCBM extensively used in polymer solar cells for the charge separation process. LÄS MER
3. Theoretical modeling of X-ray spectroscopy of liquids
Sammanfattning : .... LÄS MER
4. Structure and spectroscopy of bio- and nano-materials from first-principles simulations
Sammanfattning : This thesis is devoted to first-principles simulations of bio- and nano-materials,focusing on various soft x-ray spectra, ground-state energies and structures of isolated largemolecules, bulk materials, and small molecules in ambient solutions. K-edge near-edge x-ray absorption fine structure (NEXAFS) spectra, x-ray emission spectra, andresonant inelastic x-ray scattering spectra of DNA duplexes have been studied by means oftheoretical calculations at the density functional theory level. LÄS MER
5. Studies of molecular systems with multiconfigurational methods
Sammanfattning : Research in theoretical chemistry is aimed at finding computational algorithms that produce as accurate results as possible, for as large molecules as possible, with a minimum of computational effort and to apply these methods to molecular systems of chemical interest. The most accurate theoretical methods, often referred to as ab initio methods, are derived from the fundamental laws of physics and they do not rely on any empirical information. LÄS MER
