Sökning: "solvation"

Visar resultat 16 - 20 av 108 avhandlingar innehållade ordet solvation.

  1. 16. Modern Computational Physical Chemistry : An Introduction to Biomolecular Radiation Damage and Phototoxicity

    Författare :Jorge Llano; Leif A. Eriksson; Ulf Ryde; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Biology; statistical mechanics; biophysical chemistry; interface; surface thermodynamics; bioelectrochemistry; ionizing radiation; radiation therapy; condensed matter; computational chemistry; nucleic acids; radiation damage; electrode potential; electronic transport; photochemistry; strand break; photodynamic action; cytostatic; solvation; solvated electron; absolute potential; chemical potential; Biologi; Biology; Biologi;

    Sammanfattning : The realm of molecular physical chemistry ranges from the structure of matter and the fundamental atomic and molecular interactions to the macroscopic properties and processes arising from the average microscopic behaviour.Herein, the conventional electrodic problem is recast into the simpler molecular problem of finding the electrochemical, real chemical, and chemical potentials of the species involved in redox half-reactions. LÄS MER

  3. 17. From Solution into Vacuum - Structural Transitions in Proteins

    Författare :Alexandra Patriksson; David van der Spoel; Carol Robinson; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; molecular dynamics; computer simulations; mass spectrometry; electrospray ionization; free-electron laser; vacuum structure of proteins; solvation; desolvation; single molecule imaging; Chemistry; Kemi;

    Sammanfattning : Information about protein structures is important in many areas of life sciences, including structure-based drug design. Gas phase methods, like electrospray ionization and mass spectrometry are powerful tools for the analysis of molecular interactions and conformational changes which complement existing solution phase methods. LÄS MER

  4. 18. Femtosecond Dynamics and Photochemistry in Solution

    Författare :Marcus Rasmusson; Kemisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Kemi; Chemistry; cross-correlation function; chloroiodomethane; dihalides; bromobenzene; ion pairs; solvation; vibrational relaxation; charge-transfer; tetranitromethane; electron transfer; femtosecond spectroscopy; dissociation; Photochemistry; Fotokemi; Chemical technology and engineering; Kemiteknik och kemisk teknologi;

    Sammanfattning : The reaction dynamics of several polyatomic systems have been investigated in solution by femtosecond spectroscopy. Tetranitromethane-naphtalene complexes excited in the charge-transfer band at 400 nm undergo dissociative electron transfer, resulting in three primary products: [naphthalene].+, NO2 and C(NO2)3-. LÄS MER

  5. 19. Development and improvement of methods for characterization of HPLC stationary phases

    Författare :Torgny Undin; Torgny Fornstedt; Jörgen Samuelsson; Anders Törncrona; Johan Ekeroth; Douglas Westerlund; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Adsorption isotherms; Elution by characteristic points; Inflection points; Single component adsorption; Elution by characteristic points method; Slope data; ECP-slope method; Adsorption; Adsorption energy distribution; Adsorption isotherms; AED; Characterization of adsorption processes; Chromatographic analysis; Chromatography; Hydrophobic-subtraction method HSM ; Hydrophobicity; Linear methods; Linear Models; Liquid chromatography; metoprolol; Non-linear methods; Nonlinear methods; phenol; priority journal; propranolol; Retention mechanism; reversed phase liquid chromatography; Solvation; Subtraction method; Thermodynamics; Chemistry with specialization in Surface Biotechnology; Kemi med inriktning mot ytbioteknik;

    Sammanfattning : High Performance Liquid Chromatography (HPLC) is a widely used tech-nique both for detecting and purifying substances in academy and in the industry. In order to facilitate the use of, and knowledge in HPLC, character-ization of stationary phases is of utmost importance. LÄS MER

  7. 20. Challenges in Computational Biochemistry: Solvation and Ligand Binding

    Författare :Jens Carlsson; Johan Åqvist; Chris Reynolds; Uppsala universitet; []
    Nyckelord :Molecular biology; computer simulations; molecular dynamics; solvation free energy; Generalized-Born; Poisson-Boltzmann; ligand binding; binding free energy; linear interaction energy; binding entropy; hydration entropy; Molekylärbiologi;

    Sammanfattning : Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding. LÄS MER