Sökning: "Teoretisk kemi kvantkemi Theoretical chemistry quantum chemistry"

Visar resultat 1 - 5 av 47 avhandlingar innehållade orden Teoretisk kemi kvantkemi Theoretical chemistry quantum chemistry.

1. 1. 5-Aminolevulinic acid and derivatives thereof : properties, lipid permeability and enzymatic reactions

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

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

   Författare :Anders Öhrn; Beräkningskemi; []
   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

4. 3. Quantum photoelectrochemistry : Theoretical studies of organic adsorbates on metal oxides surfaces

   Författare :Petter Persson; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Quantum chemistry; photoelectrochemistry; metal oxide surfaces; organic adsorbates; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; kvantkemi;

   Sammanfattning : Interactions between organic molecules and transition metal oxide surfaces have been investigated by means of quantum chemical calculations. The studies have been aimed at understanding electrode-adsorbate interactions in photoelectrochemical devices, such as dye-sensitized solar cells. LÄS MER

5. 4. Green Propellants

   Författare :Martin Rahm; Tore Brinck; Eva Malmström Johnsson; Thomas Klapötke; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; reaction kinetics; ammonium dinitramide; high energy density materials; rocket propellants; chemical spectroscopy; polymer synthesis; Quantum chemistry; Kvantkemi; Physical chemistry; 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

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

   Författare :Weijie Hua; Yi LUO; Mauro Stener; KTH; []
   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; Quantum chemistry; Kvantkemi; Spectroscopy; Spektroskopi; SRA - Molecular Bioscience; SRA - Molekylär biovetenskap;

   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