Search for dissertations about: "Raman DFT"

Showing result 1 - 5 of 11 swedish dissertations containing the words Raman DFT.

  2. 1. Functional and Modular As=C and P=C Group Motifs

    Author : Daniel Morales Salazar; Andreas Orthaber; Jose Goicoechea; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; materials; physical chemistry; arsaalkenes; phosphaalkenes; DBU; fluorene; photochemistry; arsenic; phosphorus; carbon; hydrogen; sulfur; gold; copper; organic materials; organic electronics; molecular electronics; polymers; transition metal complexes; molecular materials; small molecule; hydrogen bonding; electrochemistry; cyclic voltammetry; chronoamperometry; electropolymerization; artificial intelligence; potentiodynamic; modularity; functionality; XPS; DFT; π-conjugation effects; 2D-NMR; disilenes; siliconoids; group motifs; functional group; emergence; reactivity; reactive systems; organometallic complexes; π-delocalization; low-coordinate; main group chemistry; heavy p-block elements; pnictogens; copper I complex; gold I complex; photosensitizer; XRD; spectroelectrochemistry; electrochromism; smart materials; synthesis; phosphaalkene ligands; imine ligands; hysteresis-like criteria; representative settings; optimal criteria; transient covalence; interactive image; conformer; isomer; ligand scrambling; nanomaterials; stimuli-responsive; optical properties; ligand design; molecular design; X-ray crystallography; emission; self-assembly; As=C; Si=Si; P=C; multiple bond; equilibrium; heteroalkenes; alkenes; reversibility; Raman; ATR-FTIR; ERDA; Kemi; Chemistry;

    Abstract : This work focuses on the design, synthesis, characterization, and application projections of low-coordinated heavy pnictogen-containing (described by the generic letter E, hence E=C) phosphaalkenes (P=C) and arsaalkenes (As=C), with emphasis on the E=C group motifs. The work aims to understand their functional and modular character, reactivity, and potential applications by stabilizing, isolating, and characterizing these species in low-coordination environments. READ MORE

  4. 2. New anions for lithium battery electrolytes

    Author : Johan Scheers; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Batteries; ab initio; electrolytes; Raman spectroscopy; anions; DFT; ionic liquids; lithium salts;

    Abstract : Energy storage is crucial to realize a new global energy paradigm based on renewable energy sources. Batteries are well suited this need, with the advantages of being mobile and potentially environmentally benign. READ MORE

  5. 3. Geometrical and Electronic Structures at Molecule-Metal Interfaces from Theoretical Modeling

    Author : Sai Duan; Yi Luo; Axel Groß; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; SERS; Electrochemistry; DFT; MD; SRA - Energy; SRA - Energi;

    Abstract : In this thesis, we focus on theoretical investigations on metal interfaces where many heterogeneous chemical reactions take place. Surface-enhanced Raman scattering (SERS) spectroscopy and the modern electrochemical methods are important in-situ techniques that have been widely employed for a variety of applications. READ MORE

  6. 4. The Mussel Adhesive Protein (Mefp-1) : A GREEN Corrosion Inhibitor

    Author : Fan Zhang; Jinshan Pan; Douglas C. Hansen; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; carbon steel; mussel adhesive protein; Mefp-1; inhibitor; adsorption; film forming; complexation; cross-linking; ceria nanoparticle; composite film; EIS; AFM; QCM-D; ATR-FTIR; Confocal Raman Micro-spectroscopy; DFT calculation;

    Abstract : Corrosion of metallic materials is a natural process, and our study shows that even in an alkaline environment severe corrosion may occur on a carbon steel surface. While corrosion cannot be stopped it can be retarded. READ MORE

  7. 5. Low dimensional Zinc- and Copper Oxides and their Electronic, Vibrational and Photocatalytic Properties

    Author : Jakob Thyr; Tomas Edvinsson; Thomas Wågberg; Uppsala universitet; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; ZnO; Cu2O; CuO; Cu4O3; Photocatalysis; Raman spectroscopy; Nano materials; Quantum confinement; Quantum dots; Size dependent properties; Crystal orientation; Density functional theory; Engineering Science with specialization in Solid State Physics; Teknisk fysik med inriktning mot fasta tillståndets fysik;

    Abstract : Pollution of water resources is a growing problem in the world and this has drawn the attention to photocatalysis, which is an emerging technology for water purification. In this thesis, low dimensional zinc oxide and copper oxides, which are promising photocatalytic materials, have been studied. READ MORE