Sökning: "structural theoretical approach"

Visar resultat 1 - 5 av 240 avhandlingar innehållade orden structural theoretical approach.

  1. 1. Extending the Reach of Computational Approaches to Model Enzyme Catalysis

    Författare :Beat Anton Amrein; Shina Caroline Lynn Kamerlin; Adrian Mulholland; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; epoxide hydrolase; enantioselectivity; regioselectivity; enantioconvergence; biocatalysis; empirical valence bond; computational directed evolution;

    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

  3. 2. Theoretical study on nonlinearoptical properties of organicchromophores in solutions

    Författare :Ke Zhao; Yi Luo; Ruth Pachter; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; two-photon absorption; solvent effects; aggregation effects; molecular dynamics simulation; Theoretical chemistry; Teoretisk kemi;

    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

  4. 3. Samhällets tvåsidighet : Aktör-struktur i tre forskningsansatsers program och tillämpningar

    Författare :Mikael Rundqvist; Sweden University of Gothenburg Department of political science; []
    Nyckelord :SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; Actor factors; actor theoretical approach; actor-structural theoretical approach. application; interna! logical congruence; relational concept of structure; research programme; structural theoretical approach; structure factors; two-sided leve! realism;

    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

  5. 4. Antecedents & Consequences of Gossip : A Social Network Approach

    Författare :José Luis Estévez; Károly Takács; Dorottya Kisfalusi; Alexandra Gerbasi; Linköpings universitet; []
    Nyckelord :SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; Gossip; Social Networks; Structural Balance Theory; Structural Hole Theory; Complex Contagion Theory;

    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

  7. 5. Theoretical studies of EPR parameters of spin-labels incomplex environments

    Författare :Bogdan Frecus; Hans Ågren; Chiara Cappelli; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; EPR; DFT; spin-labels; QM MM; Breit-Pauli Hamiltonian;

    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