Sökning: "protonation states"

Visar resultat 1 - 5 av 24 avhandlingar innehållade orden protonation states.

  1. 1. Quantum Chemical Interpretation of Protein Crystal Structure

    Författare :Kristina Nilsson; Teoretisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; structure; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; protein; ComQum-X; Hess2FF; QM MM; hetero-compound; metal; oxidation state; protonation; force field; quantum refinement; refinement;

    Sammanfattning : An initial model in the crystallographic structure determination process, usually contains many errors. To produce an accurate model, one must carry out several cycles of crystallographic refinement. LÄS MER

  2. 2. Hydrogen in oxides: a density-functional study of thermodynamic and kinetic aspects

    Författare :Mårten Björketun; Chalmers University of Technology; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; proton conduction; La$_2$Zr$_2$O$_7$; protonation; kinetic Monte Carlo; density functional theory.; BaZrO$_3$; hydrogen oxide systems; electronic structure;

    Sammanfattning : Many solid oxides, especially those possessing a perovskite structure, exhibit significant proton conductivity when being acceptor doped and placed in hydrogen-containing atmospheres. Consequently, they have attracted attention foruse as solid membranes in electrochemical devices such as gas sensors, steam electrolyzers and fuel cells. LÄS MER

  3. 3. Studies on the crystal and molecular structure of some flavin derivatives in different states of oxidation and protonation

    Författare :Marianne von Glehn; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : .... LÄS MER

  4. 4. Temporal Modulation in Fluorescence Spectroscopy and Imaging for Biological Applications

    Författare :Gustav Persson; Jerker Widengren; Jörg Enderlein; KTH; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; fluorescence; spectroscopy; microscopy; modulated excitation; intensity modulation; fluorescence correlation spectroscopy; transient states; molecular kinetics; Physics; Fysik;

    Sammanfattning : This thesis explores the benefits of intensity modulation for the purpose of extending the range of applications of fluorescence spectroscopy and imaging in cellular and molecular biology and medicine. Long-lived transient states of fluorescent molecules can, because of their long lifetimes, be used to detect subtle changes in the microenvironment of the molecule. LÄS MER

  5. 5. Computational Studies of Nitrogenase

    Författare :Lili Cao; Teoretisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nitrogenase; QM MM; quantum refinement; FeMo cluster; E4 state; N2 binding; V-nitrogenase; P-cluster; S2B dissociation; broken-symmetry state; homocitrate; DFT; protonation state; disorder; ComQumX-2QM;

    Sammanfattning : AbstractNitrogenase is the only enzyme that can convert the inert nitrogen molecule to ammonia, so that it can be used for biomass production and in biosynthetic pathways. It contains a complicated acitve site, composed of eight metal ions, nine sulfur ions and one carbide ion (the FeMo cluster). LÄS MER