Sökning: "bound water"

Visar resultat 16 - 20 av 221 avhandlingar innehållade orden bound water.

1. 16. Structural, Electronic and Reactive Properties of Pentapyridyl - Base Metal Complexes : Relevance for Water Oxidation Catalysis

   Författare :Manuel Boniolo; Johannes Messinger; Antoni Llobet; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Water oxidation; Base metal complexes; Redox potential; Spin crossover; Magnetic anisotropy; Chemistry with specialization in Molecular Biomimetics; Kemi med inriktning mot molekylär biomimetik;

   Sammanfattning : The rationalization of chemical-physical proprieties of transition metal complexes is fundamental in order to understand and tune their reactivity. In this thesis, a systematic investigation of the geometrical and electronic properties of [M(Py5OH)Cl]+ complexes (M= Mn, Fe, Co, Ni) has been performed, and their ability to act as molecular water oxidation catalysts has been probed. LÄS MER

3. 17. Multimode resonant X-ray scattering of free molecules

   Författare :Nina Ignatova; Victor Kimberg; Faris Gel’mukhanov; Sergey Polyutov; Hans Ågren; Piero Decleva; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; X-ray absorption spectroscopy; core-excited state; nuclear dynamic; wave-packet; resonant inelastic X-ray scattering; Franck-Condon; water; methanol; water isotopomer; pump-probe; quantum chemistry; ultrafast dissociation; Kemi; Chemistry; Fysik; Physics;

   Sammanfattning : This thesis is focused on the role that nuclear dynamics plays in the formation of X-ray absorption (XAS) and resonant inelastic X-ray scattering (RIXS) spectra of multimode free molecules. A combined approach based on ab initio electronic structure methods and quantum nuclear wave packet dynamics is applied to two systems -- water and methanol in the gas phase. LÄS MER

4. 18. Experimental studies of cluster ions containing water, ammonia, pyridine and bisulphate

   Författare :Mauritz Johan Ryding; Göteborgs universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; clusters; ions; water; ammonia; pyridine; bisulphate; cross sections; collision induced dissociation CID ; kinetic modelling; electrospray ionization ESI ; time-of-flight TOF ; mass spectrometry;

   Sammanfattning : Molecular cluster ions are fascinating subjects of study. Bridging the size gap between molecules and bulk, they often display non-trivial size dependent behaviour and properties. LÄS MER

5. 19. Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water

   Författare :Sami Amira; Kersti Hermansson; Imre Bako; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; Car-Parrinello molecular dynamics simulations; ab initio calculations; ion; copper; aluminium; metal ion; water; aqueous solution; solvation; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

   Sammanfattning : The aqueous solvation of metal ions is one of the long-standing and complex problems in chemistry, with implications for and applications in a broad range of biochemical and electrochemical systems, where water is the all-pervasive medium.This thesis describes computer simulations of Al3+(aq), Fe2+(aq), Fe3+(aq) and Cu2+(aq). LÄS MER

7. 20. Atlantic Water in the Nordic Seas : A satellite altimetry perspective on ocean circulation

   Författare :Sara Broomé; Johan Nilsson; Jonas Nycander; Léon Chafik; Michael A. Spall; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Arctic Ocean climate; ocean heat transport; sea surface height; topographic control; Lagrangian trajectories; atmosfärvetenskap och oceanografi; Atmospheric Sciences and Oceanography;

   Sammanfattning : The Atlantic Water in the Nordic Seas contributes to the mild climate of Northern Europe and is the main oceanic source of heat for the Arctic. The northward bound transport of the warm and saline Atlantic Water is mediated by a topographically constrained cyclonic boundary current along the Norwegian continental slope. LÄS MER