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Visar resultat 11 - 15 av 31 avhandlingar som matchar ovanstående sökkriterier.

1. 11. Development and characterization of damped cubic response functions with application to two-photon absorption

   Författare :Tobias Fahleson; Patrick Norman; Joanna Kauczor; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : Molecular response to electromagnetic fields - static or optical - within a framework of perturbation theory diverges close to resonance with molecular transitionen energies, and need work-around solutions for real-valued response functions. This licentiate thesis deals with nonlinear response, with focus being on cubic polarizaibilities, and outlines the underlying mathematics for exact-state and approximatestate, complex-valued response functions applicable to quantum chemical computation. LÄS MER

3. 12. Quantum Chemical Modeling of Enzymatic Methyl Transfer Reactions

   Författare :Polina Georgieva; Fahmi Himo; Nino Russo; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; reaction mechanism; Theoretical chemistry; Teoretisk kemi;

   Sammanfattning : In this thesis, quantum chemistry, in particular the B3LYP density functional method, is used to investigate a number of methyl transfer enzymes. Quantum chemical methodology is today a very important tool in the elucidation of properties and reaction mechanisms of enzyme active sites. LÄS MER

4. 13. Quantum chemical modeling of enzymatic reactions : applications to the tautomerase superfamily

   Författare :Robin Sevastik; Fahmi Himo; Margaretha Blomberg; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Bioengineering; Bioteknik;

   Sammanfattning : In this thesis, quantum chemical methods are used to investigate enzymatic reaction mechanisms. The Density functional theory, in particular the hybrid B3LYP functional, is used to model two enzymes belonging to the tautomerase superfamily; 4-Oxalocrotonate Tautomerase (4-OT) and cis-Chloroacrylic Acid Dehalogenase (cis-CAAD). LÄS MER

5. 14. Redox Reactions of NO and O2 in Iron Enzymes : A Density Functional Theory Study

   Författare :Mattias Blomberg; Per Siegbahn; Adrian Mulholland; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; enzyme catalysis; redox reactions; cytochrome oxidase; nitric oxide reductase; hyponitrous acid anhydride; peroxynitrite; myoglobin; prostaglandin synthase; PGHS; NO; N2O; O2; CO; Chemical physics; Kemisk fysik;

   Sammanfattning : In the present thesis the density functional B3LYP has been used to study reactions of NO and O2 in redox active enzymes.Reduction of nitric oxide (NO) to nitrous oxide (N2O) is an important part in the bacterial energy conservation (denitrification). LÄS MER

7. 15. Charge Transport Simulations for Organic Electronics : A Kinetic Monte Carlo Approach

   Författare :Riccardo Volpi; Mathieu Linares; Sven Stafström; Martijn Kemerink; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : In this thesis we focus on the modelling and simulation of organic electronic devices, investigating their structural and electronic properties. Organic devices have attracted great interest for their innovative properties, but their functioning still represent a theoretical and technological challenge. LÄS MER