Sökning: "quantum chemical"

Visar resultat 1 - 5 av 499 avhandlingar innehållade orden quantum chemical.

1. 1. 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

3. 2. Quantum optics in constrained geometries

   Författare :Björn Hessmo; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; quantum optics; atom optics; complementarity; magnetic traps; laser cooling; quantum information; quantal phases; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; kvantkemi;

   Sammanfattning : When light exhibits particle properties, and when matter exhibits wave properties quantum mechanics is needed to describe physical phenomena. A two-photon source produces nonmaximally entangled photon pairs when the source is small enough to diffract light. It is shown that diffraction degrades the entanglement. LÄS MER

4. 3. Modelling Chemical Reactions : Theoretical Investigations of Organic Rearrangement Reactions

   Författare :Per-Erik Larsson; Sten Lunell; Nessima Salhi-Benachenhou; Olle Matsson; Osvaldo Goscinski; Ian H. Williams; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi; Quantum chemistry; Kvantkemi; Quantum Chemistry; Kvantkemi;

   Sammanfattning : Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. LÄS MER

5. 4. Reaction mechanisms in metal-containing systems with emphasis on metalloenzymes : quantum chemical studies

   Författare :Maria Wirstam; Ulf Ryde; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; fysik;

   Sammanfattning : .... LÄS MER

7. 5. Quantum Chemical Interpretation of Protein Crystal Structure

   Författare :Kristina Nilsson; Beräkningskemi; []
   Nyckelord :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