Search for dissertations about: "chemical space"

Showing result 1 - 5 of 322 swedish dissertations containing the words chemical space.

  2. 1. Simulation of Chemical Reactors

    Author : Tommy Hertzberg; Avdelningen för kemiteknik; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; fluid flow; chemical reactors; formox; fractional step; catalytic combustion; Spectral methods; self-adjoint operator; Chemical technology and engineering; Kemiteknik och kemisk teknologi;

    Abstract : This thesis consists basically of two parts. They are, however, interrelated by the fact that both parts concerns modelling of catalytic reaction systems and also by the fact that in both parts, spectral methods are used for simulation. The first part describes the numerical treatment of the dispersion model. READ MORE

  4. 2. Exploring evolutionary and chemical space using chemoinformatic tools and traditional methods in pharmacognosy

    Author : Astrid Henz Ryen; Anders Backlund; Thierry Kogej; Fernando B. Da Costa; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; angiosperm chemistry; physicochemical properties of plant specialized metabolites; chemical diversity; chemical space; sesquiterpene lactones; scaffold diversity; molecular framework; cluster analysis; ECFP6; Lindera benzoin; sesquiterpenes; anti-inflammatory; Farmakognosi; Pharmacognosy;

    Abstract : The number of new drugs coming to the market is declining while interest in lead discovery from natural resources is seeing a revival. Although methods for isolation and identification of natural products have advanced tremendously, methods for selection of potential leads have fallen behind. READ MORE

  5. 3. Pollution problems in reciprocal space : on some sources of error in crystal structure investigations

    Author : Stig Åsbrink; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : .... READ MORE

  6. 4. 3D Electron crystallography : Real space reconstruction and reciprocal space tomography

    Author : Daliang Zhang; Xiaodong Zou; Douglas L. Dorset; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Electron crystallography; Electron microscopy; Porous materials; Chemistry; Kemi; Structural Chemistry; strukturkemi;

    Abstract : Electron crystallography is an important technique for studying micro- and nano-sized materials. It has two important advantages over X-ray crystallography for structural studies: 1) crystals millions of times smaller than those needed for X-ray diffraction can be studied; 2) it is possible to; focus the electrons to form an image. READ MORE

  7. 5. Quantum Force in Wigner Space

    Author : Huaqing Li; Göteborgs universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : In this thesis, I will present effective methods to study quantum dynamics using trajec- tories. Our methods are based on a method named the Classical Wigner model which starts with a quantum initial condition and generates trajectories which are propagated in time using a classical force. READ MORE