Sökning: "Teoretisk kemi"

Visar resultat 11 - 15 av 529 avhandlingar innehållade orden Teoretisk kemi.

1. 11. Exploring new protic ionic liquids: From synthesis to fundamental properties

   Författare :Eduardo Maurina Morais; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; thermal analysis; acidity; transport properties; DFT; Protic ionic liquids;

   Sammanfattning : The ionic liquid community frequently leverages the selling point that more than a million new ionic liquids could conceivably be created. Nonetheless, the number of commercially available compounds is orders of magnitude lower. LÄS MER

3. 12. Interactions Between Water and Cellulose Esters

   Författare :Robin Nilsson; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; cellulose acetate; wide-angle X-ray scattering; water absorption; Hansen Solubility Parameters; glass transition; water diffusion;

   Sammanfattning : Biopolymers, which are produced from natural sources, are gaining interest as a potential replacement for fossil-based polymers. As such, they are already widely used in several industries, including the food, healthcare, and personal care industries. LÄS MER

4. 13. Hydration of oxo anions : a combined computational and experimental structure and dynamics study in aqueous solutions

   Författare :Lars Eklund; Sveriges lantbruksuniversitet; Sveriges lantbruksuniversitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : The structure and dynamics of several hydrated oxo anions were studied using multiple methodologies. Aqueous solutions of sulfate, sulfite, thiosulfate, peroxysulfate, selenite, selenate, hypochlorite, chlorite, chlorate, perchlorate, bromate, iodate and periodate salts were studied using large angle X-ray scattering (LAXS) and extended X-ray absorption fine structure (EXAFS) spectroscopy. LÄS MER

5. 14. 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

7. 15. 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