Sökning: "B3LYP"
Visar resultat 11 - 15 av 31 avhandlingar innehållade ordet B3LYP.
11. Development and characterization of damped cubic response functions with application to two-photon absorption
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
12. Quantum Chemical Modeling of Enzymatic Methyl Transfer Reactions
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
13. Quantum chemical modeling of enzymatic reactions : applications to the tautomerase superfamily
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
14. Redox Reactions of NO and O2 in Iron Enzymes : A Density Functional Theory Study
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
15. Charge Transport Simulations for Organic Electronics : A Kinetic Monte Carlo Approach
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