Search for dissertations about: "Theoretical chemistry"

Showing result 16 - 20 of 620 swedish dissertations containing the words Theoretical chemistry.

  2. 16. 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

  4. 17. 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

  5. 18. Quantum Chemical Studies of Mechanisms and Stereoselectivities of Organocatalytic Reactions

    Author : Peter Hammar; Hans Ågren; Fahmi Himo; Gregori Ujaque; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi; Organic chemistry; Organisk kemi;

    Abstract : As the field of organocatalysis is growing, it is becoming more important to understand the specific modes of action of these new organic catalysts. Quantum chemistry, in particular density functional theory, has proven very powerful in exploring reaction mechanisms as well as selectivities in organocatalytic reactions, and is the tool used in this thesis. READ MORE

  6. 19. Development and Implementation of Methods in Theoretical Chemistry

    Author : Jesper Wisborg Krogh; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; UO2; Electrostatic potential; Photo dissociation; Nuclear Quadrupole Moment; Relativity; RASSCF; LoProp; Method development; Parallelization; Sn; Bromoiodomethane; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Abstract : The method development research in the field of theoretical chemistry is the never ending quest for methods that are faster, gives more accurate results, and expands the possibilities. The work in this thesis is no exception to that statement. READ MORE

  7. 20. 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