Sökning: "ground states"
Visar resultat 1 - 5 av 202 avhandlingar innehållade orden ground states.
1. Resonant states in modulation-doped heterostructures
Sammanfattning : This thesis deals with the properties of donors placed inside or outside a heterostructure quantum well (QW). The focus of the investigation has been on the formation of resonant states, which are a hybridization of the discrete localized impurity levels and the continuous two-dimensional QW subbands. LÄS MER
2. Theoretical Studies of Ground and Excited State Reactivity
Sammanfattning : To exemplify how theoretical chemistry can be applied to understand ground and excited state reactivity, four different chemical reactions have been modeled. The ground state chemical reactions are the simplest models in chemistry. To begin, a route to break down halomethanes through reactions with ground state cyano radical has been selected. LÄS MER
3. Ultrafast Dynamics in Ground and Excited States of Porphyrin Molecules
Sammanfattning : This thesis describes inter and intramolecular dynamics in porphyrin molecules. To create a basis for understanding the energy and electron transfer processes in photosynthesis, the ultrafast dynamics of monomeric chlorophyll a, chlorophyll b and bacteriochlorophyll a were studied with ultrashort laser pulses. LÄS MER
4. Ground and Excited State Aromaticity : Design Tools for π-Conjugated Functional Molecules and Materials
Sammanfattning : The main focus of this thesis is on the aromaticity of the ground state and electronically excited states of π-conjugated molecules and polymers, as well as how aromaticity is connected to their properties.The electronic structures of polybenzenoid hydrocarbons (PBHs) were explored through density functional theory (DFT) calculations and the π-component of the electron localization function (ELFπ). LÄS MER
5. Cubic Response Theory and the Electromagnetic Properties of Ground and Excited States
Sammanfattning : This thesis is devoted to the study of analytical response theory up to third order and its application to electromagnetic properties of ground and excited states. Computationally tractable expressions for the cubic response function for SCF and MCSCF wave functions have been derived and implemented in a computer code. LÄS MER