Sökning: "NATURAL SCIENCES Chemistry Inorganic chemistry Bio-inorganic chemistry"

Hittade 4 avhandlingar innehållade orden NATURAL SCIENCES Chemistry Inorganic chemistry Bio-inorganic chemistry.

1. 1. Biomimetic Iron Complexes involved in Oxygenation and Chlorination : A Theoretical Study

   Författare :Holger Noack; Margareta R. A. Blomberg; Per E. M. Siegbahn; Martin Kaupp; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; biomimetic; iron; density functional theory; intradiol; chlorination; adpic acid; diamond core; reactivity; Bio-inorganic chemistry; Bio-oorganisk kemi; Theoretical chemistry; Teoretisk kemi; kemisk fysik; Chemical Physics;

   Sammanfattning : Biomimetic chemistry is directed towards the simulation of enzymatic reactivity with synthetic analogues. In this thesis a quantum chemical method has been employed to study the mechanism of highly reactive iron-oxo complexes involved in oxygenation and chlorination of organic substrates. LÄS MER

3. 2. Biomass-derived nanoscopic catalysts for water treatment : Structure-property relationship investigation

   Författare :Jianhong Chen; Adam Slabon; Germán Salazar Alvarez; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; green chemistry; water purification; electrochemistry; photochemistry; biomass material; structure-property relationship; oorganisk kemi; Inorganic Chemistry;

   Sammanfattning : Green Chemistry has received widespread interest due to its capacity to meet environmental and economic objectives. The Twelve Principles were proposed to better perform Green Chemistry and have become the guideline for solving many environmental issues. Water contamination has become a major global challenge in the 21st century. LÄS MER

4. 3. Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments

   Författare :Marco Polimeni; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular modelling; Protein Solutions; Bio-inorganic Interfaces; Coarse-Grained Models; All-Atom Models; MC simulations; MD simulations; Light Scattering LS ; Small-angle X-ray scattering SAXS ;

   Sammanfattning : Nowadays, interactions of proteins in salt solutions and at the interface with inorganic surfaces are widely investigated as their understanding has numerous applications in medical, pharmaceutical, and biotechnological industries. However, studying these interactions is a complex task that requires appropriate strategies. LÄS MER

5. 4. Atomistic simulations of structural and dynamical properties of liquids under geometric constraints

   Författare :Lorenzo Agosta; Alexander Lyubartsev; Marialore Sulpizi; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; liquid; contraint; TiO2; surfaces; bio-inorganic; molecular dynamic; ab-initio; tight-binding; DFT; metadynamic; free energy; nanoparticles; water; amino acids; adsorption; mesophases; hexatic; smectic; triply periodic network; Fddd; fysikalisk kemi; Physical Chemistry;

   Sammanfattning : The statistical-mechanical description of liquids represents a formidable problem in physic due to the absence of the analytical theory of the liquid state. Atomistic simulations represent a unique source of information in this respect and can be implemented in order address macroscopically measurable liquid properties, including its structure and dynamics, based on the information of the interactions between its constituent molecules. LÄS MER