Sökning: "theoretical"

Visar resultat 16 - 20 av 8766 avhandlingar innehållade ordet theoretical.

  1. 16. Theoretical Characterization of Optical Processes in Modecular Complexes

    Författare :Kai Liu; Yi Luo; Benoît CHAMPAGNE; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; one-photon absorption; two-photon absorption; surface-enhanced Raman scattering; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : The main theme of this thesis is to study effects of different environments on geometric and electronic structures, as well as optical responses, of molecules using time-(in)dependent density functional theory. Theoretical calculations have been carried out for properties that can be measured by conventional and advanced experimental techniques, including one-photon absorption (OPA), two-photon absorption (TPA), surface-enhanced Raman scattering (SERS) and second order nonlinear optical (NLO) response. LÄS MER

  3. 17. Theoretical modeling of X-ray spectroscopy of liquids

    Författare :Stepan Kashtanov; Yi Luo; Rajeev Ahujai; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : .... LÄS MER

  4. 18. Theoretical Studies on CO2 Reduction Electrocatalysts

    Författare :Xiaoyu Chen; Mårten S. G. Ahlquist; Sandra Luber; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Computational Chemistry; CO2 reduction; electrocatalysis; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Sammanfattning : The atmospheric CO2 concentration has increased by more than 20% since 1980s and has now reached the highest level than at any point in the past 800 000 years. Electrochemical CO2 reductions are receiving particular in- terest as the apparatus are relatively easy to maintain and cheap to operate. LÄS MER

  5. 19. Theoretical Studies of Protein-Ligand Interactions

    Författare :Kuang Guanglin; Tu Yaoquan; Bulone Vincent; David van der Spoel; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Binding free energy; molecular dynamics; molecular docking; metadynamics; nicotinic receptor; amyloid fibril; PH domain; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Sammanfattning : The protein-ligand interaction is an important issue in rational drug design and protein function research. This thesis focuses on the study of protein-ligand interactions using various molecular modeling methods, which are used in combination to predict the binding modes and calculate the binding free energies of several important protein-ligand systems, as summarized below. LÄS MER

  7. 20. 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