Search for dissertations about: "NATURAL SCIENCES Chemistry Theoretical chemistry"

Showing result 21 - 25 of 560 swedish dissertations containing the words NATURAL SCIENCES Chemistry Theoretical chemistry.

  2. 21. Development and Application of a First Principle Molecular Model for Solvent Effects

    Author : Anders Öhrn; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; magnetisk resonans; Fysikalisk kemi; Physical chemistry; gränsskikt; Ytkemi; Surface and boundary layery chemistry; spektroskopi; egenskaper elektriska; magnetiska och optiska ; supraledare; Kondenserade materiens egenskaper:elektronstruktur; spectroscopy; relaxation; magnetic resonance; supraconductors; magnetic and optical properties; Kemi; Condensed matter:electronic structure; electrical; Solvent model; Solvochromatic shift; Chemistry; Solvent effects; Solvation; Intermolecular interactions; Quantum chemistry; Statistical mechanics;

    Abstract : A considerable part of chemistry in nature and industry, takes place in an environment of other molecules. Reactions, transitions, interactions or other chemical processes are almost always modified by the environment. READ MORE

  4. 22. Additive-Driven Improvements in Interfacial Properties and Processing of TMP-Polymer Composites

    Author : Seyedehsan Hosseini; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; molybdenum disulfide; magnesium stearate; thermomechanical pulp; alkyl ketene dimer; friction; rheology;

    Abstract : Efforts to address environmental concerns have resulted in new regulations designed to plan the reduction of plastic and synthetic polymer usage, necessitating the search for sustainable natural alternatives with comparable cost-effectiveness and mechanical performance. Thermomechanical pulp (TMP) fibres are one of the most affordable natural fibres that have no chemical refining in production, production have a high yield of 90-98% and TMP fibres have been demonstrated to improve the mechanical characteristics (strength, stiffness and toughness) of wood-polymer composites (WPCs) compared to the pure polymer. READ MORE

  5. 23. Linear models for multiscale materials simulations : Towards a seamless linking of electronic and atomistic models for complex metal oxides

    Author : Akshay Krishna Ammothum Kandy; Peter Broqvist; Jolla Kullgren; Eddie Wadbro; Ben Hourahine; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Force fields; Electronic structure calculations; CCS; DFTB; CCS Q; repulsive fitting; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

    Abstract : Multiscale modelling approaches, connecting data from electronic structure calculations all the way towards engineering continuum models, have become an important ingredient in modern materials science. Materials modelling in a broader sense is already amply used to address complex chemical problems in academic science, but also in many industrial sectors. READ MORE

  6. 24. Theoretical Studies of Cytochrome P450

    Author : Patrik Rydberg; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; Proteins; enzymology; Proteiner; enzymologi; Theoretical chemistry; transition-state force field; peroxidase; theoretical chemistry; molecular dynamics; density functional theory; cytochrome P450; porphyrin; haem; heme; kvantkemi; Teoretisk kemi;

    Abstract : The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part in both endogenous and exogenous metabolism. They are primarily mono-oxygenases and perform a wide range of reactions. READ MORE

  7. 25. Theoretical Photochemistry : Halogenated Arenes, Phytochromobilin, Ru(II)polypyridyl complexes and 6-4 photoadducts

    Author : Anders Borg; Sten Lunell; Hans Karlsson; Luis Serrano-Andrés; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Quantum Chemistry; Halogenated Arenes; Phytochromobilin; Phytochrome; Ruthenium; 6-4 photoadducts; Photochemistry; Kvantkemi; Quantum chemistry; Kvantkemi;

    Abstract : This thesis presents Quantum Chemical calculations on the Photochemistry of Halogenated benzenes, Phytochromobilin, Ruthenium Polypyridyl complexes and 6-4 photoadducts in DNA. The work is focused on improving the understanding of a number of experimentally observed photochemical processes in these systems. READ MORE