Sökning: "Yi Luo"

Visar resultat 1 - 5 av 38 avhandlingar innehållade orden Yi Luo.

  1. 1. Theoretical studies on photophysics and photochemistry of DNA

    Författare :Yuejie Ai; Yi Luo; Lluís Blancafort; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi; SRA - Molecular Bioscience; SRA - Molekylär biovetenskap;

    Sammanfattning : Theoretical studies on biological systems like nucleic acid and protein have been widely developed in the past 50 years and will continue to be a topic of interest in forefronts of natural science. In addition to experimental science, computational modeling can give useful information and help us to understand biochemical issues at molecular, atomic and even electronic levels. LÄS MER

  2. 2. First principles modeling of soft X-ray spectroscopy of complex systems

    Författare :Barbara Brena; Yi Luo; Vincenzo Carravetta; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : The electronic structures of complex systems have been studied by theoretical calculations of soft x-ray spectroscopies like x-ray photoelectron spectroscopy, near edge x-ray absorption fine structure, and x-ray emission spectroscopies. A new approach based on time dependent density functional theory has been developed for the calculation of shake-up satellites associated with photoelectron spectra. LÄS MER

  3. 3. Dynamic Effects on Electron Transport in Molecular Electronic Devices

    Författare :Hui Cao; Yi Luo; Colin Lambert; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular electronics; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : HTML clipboardIn this thesis, dynamic effects on electron transport in molecular electronic devices are presented. Special attention is paid to the dynamics of atomic motions of bridged molecules, thermal motions of surrounding solvents, and many-body electron correlations in molecular junctions. LÄS MER

  4. 4. Multi-Scale Modelling of Electron Transport in Molecular Devices

    Författare :Hui Cao; Yi Luo; KTH; []
    Nyckelord :;

    Sammanfattning : .... LÄS MER

  5. 5. First-Principles Modeling of Selected Heterogeneous Reactions Catalyzed by Noble-Metal Nanoparticles

    Författare :Xinrui Cao; Yi Luo; Peijun Hu; KTH; []
    Nyckelord :;

    Sammanfattning : Heterogeneous catalysis is an important branch in catalysis, in which the catalyst and reactants are in different physical phases. In this thesis, we have carried out extensive first-principles calculations to explore the selected heterogeneous reactions catalyzed by the noble-metal nanoparticles. LÄS MER