Sökning: "structural theoretical approach"
Visar resultat 1 - 5 av 240 avhandlingar innehållade orden structural theoretical approach.
1. Extending the Reach of Computational Approaches to Model Enzyme Catalysis
Sammanfattning : Recent years have seen tremendous developments in methods for computational modeling of (bio-) molecular systems. Ever larger reactive systems are being studied with high accuracy approaches, and high-level QM/MM calculations are being routinely performed. LÄS MER
2. Theoretical study on nonlinearoptical properties of organicchromophores in solutions
Sammanfattning : Inter-molecular interactions have significant influences on linear and nonlinear optical properties of molecules including one- and two-photon absorptions, emissions, and various high order nonlinear polarizations. The related investigation has become an active and challenging research area. LÄS MER
3. Samhällets tvåsidighet : Aktör-struktur i tre forskningsansatsers program och tillämpningar
Sammanfattning : Samhällsvetenskapliga portalfigurer som Durkheim, Marx och Weber har medverkat i diskussionen om aktör och struktur. Diskussionen om intentioner; agerande och samhällsstrukturer pågår fortfarande. Om de samhällsvetenskapliga fenomenen utgår från individen – aktören – och/eller dess omgivning - strukturen - är en evig fråga. LÄS MER
4. Antecedents & Consequences of Gossip : A Social Network Approach
Sammanfattning : Gossip constitutes a form of human communication consisting of the transmission of evaluative information about absent others. Previous research has associated the usage of gossip with outcomes at both the individual and the group levels. LÄS MER
5. Theoretical studies of EPR parameters of spin-labels incomplex environments
Sammanfattning : This thesis encloses quantum chemical calculations performed in the framework of density functional response theory for evaluating electron paramagnetic resonance (EPR) spin Hamiltonian parameters of various spin-labels in different environments. These parameters are the well known electronic g-tensor and the nitrogen hyperfine coupling constants, which are extensively explored in this work for various systems. LÄS MER