Search for dissertations about: "molecular electronic states"

Showing result 1 - 5 of 135 swedish dissertations containing the words molecular electronic states.

  1. 1. Molecular Electronics : A Theoretical Study of Electronic Structure of Bulk and Interfaces

    Author : Mikael Unge; Sven Stafström; Mads Brandbyge; Linköpings universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; molecular electronics; electron transport; disorder; localization; long-range correlation; organometallic magnets; interface dipole; Computational physics; Beräkningsfysik;

    Abstract : This thesis deals with theoretical studies of the electronic structure of molecules used in the context of molecular electronics. Both studies with model Hamiltonians and first principle calculations have been performed. READ MORE

  2. 2. Reaction dynamics on highly excited states

    Author : Johanna Brinne Roos; Åsa Larson; Ioan F. Schneider; Stockholms universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; ab initio calculations; dissociative recombination; resonant ion-pair formation; mutual neutralization; molecular electronic states; molecule-electron collisions; quantum chemistry; molecular dynamics; Chemical physics; Kemisk fysik; Molecular physics; Molekylfysik; kemisk fysik; Chemical Physics;

    Abstract : In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. READ MORE

  3. 3. The Electronic Structure of Organic Molecular Materials : Theoretical and Spectroscopic Investigations

    Author : Iulia Emilia Brumboiu; Barbara Brena; Biplab Sanyal; Olle Eriksson; Jakob Schiøtz; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; materials theory; electronic structure; photoelectron spectroscopy; near-edge X-ray absorption fine structure; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik; Materialvetenskap; Materials Science;

    Abstract : 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. READ MORE

  4. 4. Fingerprints of light-induced molecular transients : from quantum chemical models of ultrafast x-ray spectroscopy

    Author : Jesper Norell; Michael Odelius; Sang-Kil Son; Stockholms universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; time-resolved x-ray spectroscopy; quantum chemistry; electronic structure; multi-configurational self-consistent field; density functional theory; molecular dynamics; Born-Oppenheimer dynamics; non-adiabatic dynamics; proton-transfer; charge-transfer; solvatization; Dyson orbital; Theoretical Physics; teoretisk fysik;

    Abstract : Absorption of sunlight generates renewable electricity and powers the growth of plants, but also causes severe damage both to synthetic materials and biological tissue. The wildly varying outcomes of these light-induced processes are ultimately determined by much slighter differences in their underlying reaction pathways, induced by the transient properties of short-lived and miniscule molecules; a powerful approach to their detection and characterization is offered by ultrafast x-ray spectroscopy, with identification of spectral fingerprints and further guidance from quantum chemical models. READ MORE

  5. 5. Reactivity of Transition-Metal Compounds from Electronic Structure

    Author : Aleksandra Vojvodic; Chalmers University of Technology; []
    Keywords : NATURVETENSKAP; TEKNIK OCH TEKNOLOGIER; NATURAL SCIENCES; ENGINEERING AND TECHNOLOGY; magnetic edge states; electronic structure; density-functional theory; growth; surface states and resonances; nitrides; density of states; hydrodesulphurisation; sulphides; steam reforming; transition-metal carbides; Bronsted-Evans Polanyi relation; scaling relations; adsorption; descriptor; reactivity; catalysis;

    Abstract : Transition-metal carbides (TMC's), nitrides, and sulfides belong to the class of materials known as transition-metal compounds (TMX's). Besides having intriguing properties, these materials are relevant for, e.g., growth and catalysis. READ MORE