Sökning: "NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi"

Visar resultat 1 - 5 av 49 avhandlingar innehållade orden NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi.

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

    Detta är en avhandling från Avdelningen för teoretisk kemi

    Författare :Anders Öhrn; Lund University.; Lunds universitet.; [2008]
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  2. 2. 5-Aminolevulinic acid and derivatives thereof properties, lipid permeability and enzymatic reactions

    Detta är en avhandling från Örebro : Örebro universitet

    Författare :Edvin Erdtman; Örebro universitet.; [2010]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES Chemistry Physical chemistry Biophysical chemistry; NATURVETENSKAP Kemi Fysikalisk kemi Biofysikalisk kemi; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi; NATURAL SCIENCES Chemistry Theoretical chemistry; NATURVETENSKAP Kemi Teoretisk kemi; Fysikalisk kemi; Physical Chemistry; Biochemistry; Biokemi; 5-Aminolevulinic acid; tautomerization; PDT; DFT; MM; QM MM; Porphobilinogen synthase; Uroporphyrinogen III decarboxylase; membrane penetration; enzyme mechanism;

    Sammanfattning : 5-aminolevulinic acid (5-ALA) and derivatives thereof are widely usedprodrugs in treatment of pre-malignant skin diseases of the cancer treatmentmethod photodynamic therapy (PDT). The target molecule in 5-ALAPDTis protoporphyrin IX (PpIX), which is synthesized endogenously from5-ALA via the heme pathway in the cell. LÄS MER

  3. 3. Green Propellants

    Detta är en avhandling från Stockholm : KTH

    Författare :Martin Rahm; KTH.; [2010]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; reaction kinetics; ammonium dinitramide; high energy density materials; rocket propellants; chemical spectroscopy; polymer synthesis; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi; NATURAL SCIENCES Chemistry Physical chemistry; NATURVETENSKAP Kemi Fysikalisk kemi;

    Sammanfattning : To enable future environmentally friendly access to space by means of solid rocket propulsion a viable replacement to the hazardous ammonium perchlorate oxidizer is needed. Ammonium dinitramide (ADN) is one of few such compounds currently known. LÄS MER

  4. 4. Electrostatic Interactions In and Between Biomolecules

    Detta är en avhandling från Theoretical Chemistry, Lund University

    Författare :Mikael Lund; Lund University.; Lunds universitet.; [2006]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Fysikalisk kemi; Physical chemistry; Protein-protein interactions; Molecular modelling; Proton binding; Protein electrostatics; Monte Carlo simulation; Charge regulation; Teoretisk kemi; kvantkemi;

    Sammanfattning : Electrostatic interactions in bio-molecular systems are important not only in the living cell but also in more technical applications. Using molecular simulation as well as approximate theories the properties of a number of aqueous protein solutions have been studied. LÄS MER

  5. 5. Structure and spectroscopy of bio- and nano-materials from first-principles simulations

    Detta är en avhandling från Stockholm : KTH Royal Institute of Technology

    Författare :Weijie Hua; KTH.; [2011]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; soft x-ray spectroscopy; bio- and nano-materials; first-principles simulation; host-guest interaction; generalized energy-based fragmentation; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi; NATURAL SCIENCES Chemistry Physical chemistry Spectroscopy; NATURVETENSKAP Kemi Fysikalisk kemi Spektroskopi; SRA - Molekylär biovetenskap; SRA - Molecular Bioscience;

    Sammanfattning : This thesis is devoted to first-principles simulations of bio- and nano-materials,focusing on various soft x-ray spectra, ground-state energies and structures of isolated largemolecules, bulk materials, and small molecules in ambient solutions.K-edge near-edge x-ray absorption fine structure (NEXAFS) spectra, x-ray emission spectra, andresonant inelastic x-ray scattering spectra of DNA duplexes have been studied by means oftheoretical calculations at the density functional theory level. LÄS MER