Search for dissertations about: "DFT"

Showing result 16 - 20 of 404 swedish dissertations containing the word DFT.

  2. 16. Electronic and optical properties of conducting polymers from quantum mechanical computations

    Author : Amina Mirsakiyeva; Anna Delin; Igor Zozoulenko; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; DFT; Car-Parrinello molecular dynamics; CPMD; tigh-binding; poly 3; 4-ethylenedioxythiophene ; PEDOT; selenium; PEDOS; tellurium; PEDOTe; poly p-phenylene ; poly para-phenylene ; poly 1; 4-phenylene ; naphthobischalcogenadiazoles; Fysik; Physics;

    Abstract :     Conductive polymers are also known as "organic metals" due to their semiconducting properties. They are found in a wide range of applications in the field of organic electronics. However, the growing number of experimental works is not widely supported with theoretical calculations. READ MORE

  4. 17. Enols and Allylic Alcohols as Building Blocks in Synthetic Organic Chemistry : Experimental and Theoretical Studies

    Author : Alba Carretero Cerdán; Belén Martín‐Matute; Shu-Li You; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Base catalysis; Ion-pair; Isomerization; MOFs; Hypervalent Iodine III ; DFT; Organic Chemistry; organisk kemi;

    Abstract : The present thesis describes computational and experimental studies used to drive the reactivity of allylic and enol substrates towards new transformations. These synthetic methods give access to a number of organic molecules that may serve as important moieties in synthetic organic chemistry. READ MORE

  5. 18. Modelling of Molecular-Scale Nanoelectromechanical Systems

    Author : Caroline Huldt; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; shuttle; mesoscopic; NEMS; graphene; multiscale; DFTB; DFT;

    Abstract : Nanoelectromechanical systems (NEMS) couple electronic and mechanical degrees of freedom in a nanoscopic structure. The small size introduces many atomistic and quantum mechanical features which on the one hand open up for interesting new features and possibilities but on the other hand make it very difficult to formulate quantitative predictions. READ MORE

  6. 19. Palladium(II)-Catalyzed Heck Reactions : Domino Reactions, Decarboxylations, Mechanistic Studies & Continuous Flow Applications

    Author : Ashkan Fardost; Mats Larhed; Patrick Guiry; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; palladium II ; dft; reaction mechanisms; esi-ms; heck; decarboxylation; microwave; continuous flow;

    Abstract : This thesis describes research efforts dedicated to the development of palladium(II)-catalyzed oxidative Heck and Heck/Suzuki domino reactions, and the applications of a new microwave heating technology, purpose-built for continuous flow in organic synthesis.Paper I describes the development of a ligand-modulated approach for attaching aryl groups to a chelating vinyl ether. READ MORE

  7. 20. Excitation and Ground-State Properties of Natural and Modified Nucleic Acid Bases

    Author : Anders Holmén; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; ab initio; linear dichroism; DFT; transition moment; tautomerism; structure; IR; spectra; DNA bases;

    Abstract : The nucleic acid bases are the carriers of genetic information in DNA and RNA. They are also the main chromophores of nucleic acids and determine their optical properties and sensitivity to UV radiation. READ MORE