Sökning: "Empirical Valence Bond"

Visar resultat 11 - 15 av 15 avhandlingar innehållade orden Empirical Valence Bond.

  1. 11. Single-photon multiple ionisation of atoms and molecules investigated by coincidence spectroscopy Site-specific effects in acetaldehyde and carbon dioxide

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Sergey Zagorodskikh; Uppsala universitet.; [2016]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; acetaldehyde; carbon dioxide; xenon; electron correlation; double ionisation; triple ionisation; core-valence ionisation; site-specific Auger decay; multiple Auger decay; branching ratios; site-specific photodissociation; molecular rearrangement; time-of-flight multi-electron-ion coincidence spectroscopy; synchrotron radiation; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : In this thesis, multiple ionisation processes of free atoms and molecules upon single photon absorption are studied by means of a versatile multi-electron-ion coincidence spectroscopy method based on a magnetic bottle, primarily in combination with synchrotron radiation. The latter offered the possibility to access not only valence but also core levels, revealing processes, which promote the target systems into different charge states. LÄS MER

  2. 12. Computational prediction of receptor-ligand binding affinity in drug discovery

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :John Marelius; Uppsala universitet.; [2000]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; computer-aided ligand design; molecular dynamics simulation; linear interaction energy; free energy perturbation; scoring function; dihydrofolate reductase; thrombin; serine proteases; Cell- och molekylärbiologi; NATURAL SCIENCES Biology Cell and molecular biology; NATURVETENSKAP Biologi Cell- och molekylärbiologi; Molecular Biotechnology; molekylär bioteknik avd f jonfysik ;

    Sammanfattning : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. LÄS MER

  3. 13. Structural and Electrical Transport Properties of Doped Nd-123 Superconductors

    Detta är en avhandling från Stockholm : Fysik

    Författare :Shaban Reza Ghorbani; KTH.; [2003]
    Nyckelord :high temperature superconductors; critical temperature; resistivity; thermoelectric power; Hall coefficient; X-ray diffraction; Neutron diffraction; NdBa2Cu3O7-delta; hole concentration; substitution;

    Sammanfattning : It is generally believed that one of the key parameterscontrolling the normal state and superconducting properties ofhigh temperature superconductors is the charge carrierconcentrationpin the CuO2planes.By changing the non-isovalent dopingconcentration on the RE site as well as the oxygen content in(RE)Ba2Cu3O7−δ, an excellent tool is obtained tovary the hole concentration over a wide range from theunderdoped up to the overdoped regime. LÄS MER

  4. 14. Computer Simulation of Protein Tyrosine Phosphatase Reaction Mechanisms and Dihydrofolate Reductase Inhibition

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Karin Kolmodin; Uppsala universitet.; [2001]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; Cell- och molekylärbiologi; NATURAL SCIENCES Biology Cell and molecular biology; NATURVETENSKAP Biologi Cell- och molekylärbiologi; Molecular Biotechnology; Molekylär bioteknik;

    Sammanfattning : Protein tyrosine phosphatases catalyse the hydrolysis of phosphotyrosine residues in proteins, which is an important reaction in the cell signalling system. The three dimensional structure of such a protein tyrosine phosphatase has been used in a computational study of the reaction mechanism at the atomic level. LÄS MER

  5. 15. Theoretical Studies on Water Oxidation Catalysts - from Solvent to Interfaces

    Detta är en avhandling från Kungliga Tekniska högskolan

    Författare :Shaoqi Zhan; KTH.; [2019]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Sammanfattning : Water splitting contains two half-reactions, the water oxidation reaction and the hydrogen reduction reaction. In water oxidation, protons and electrons will be generated to offer two elemental components for production of fuels, such as H2 and CH3OH. LÄS MER