Search for dissertations about: "thermal theoretical"

Showing result 1 - 5 of 306 swedish dissertations containing the words thermal theoretical.

  2. 1. Theoretical Characterization of Optical Processes in Modecular Complexes

    Author : Kai Liu; Yi Luo; Benoît CHAMPAGNE; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; one-photon absorption; two-photon absorption; surface-enhanced Raman scattering; Theoretical chemistry; Teoretisk kemi;

    Abstract : The main theme of this thesis is to study effects of different environments on geometric and electronic structures, as well as optical responses, of molecules using time-(in)dependent density functional theory. Theoretical calculations have been carried out for properties that can be measured by conventional and advanced experimental techniques, including one-photon absorption (OPA), two-photon absorption (TPA), surface-enhanced Raman scattering (SERS) and second order nonlinear optical (NLO) response. READ MORE

  4. 2. Conformations of amino acids characterized by theoretical spectroscopy

    Author : Hongbao Li; Yi Luo; Tanja van Mourik; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; amino acids; spectroscopy; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : Amino acids are the basic building blocks of proteins. The determinationof their structures plays an important role in correctly describing the functionsof the proteins. READ MORE

  5. 3. Thermal Expansion and Local Environment Effects in Ferromagnetic Iron-Based Alloys : A Theoretical Study

    Author : François Liot; Igor Abrikosov; Peter Mohn; Linköpings universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP;

    Abstract : The Nobel Prize for Physics 1920 was awarded to C.-E. Guillaume for his discovery of properties of nickel steels. He had previously observed that certain iron-nickel alloys exhibit the Invar effect i. READ MORE

  6. 4. Norbornadienes for molecular solar thermal energy storage

    Author : Maria Quant; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; energy storage; solar energy; norbornadiene - quadricyclane photo switches; synthesis of norbornadienes.;

    Abstract : Over the last decade, there has been great scientific progress in terms of harvesting solar energy but the area of storing energy is still facing challenges. One approach to store solar energy is via photoinduced isomerization of chemical bonds, referred to as molecular solar thermal energy storage (MOST). READ MORE

  7. 5. Theoretical Studies of Ground and Excited State Reactivity

    Author : Pooria Farahani; Marcus Lundberg; Hans Karlsson; Isabelle Navizet; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemical Reactivity; Computational Chemistry; Dynamics; Ground and Excited States; Chemiluminescence; Atmospheric Chemistry;

    Abstract : 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. READ MORE