Sökning: "Yi Luo"

Visar resultat 31 - 35 av 38 avhandlingar innehållade orden Yi Luo.

  1. 31. Electron-vibration coupling and its effects on optical and electronic properties of single molecules

    Författare :Guangjun Tian; Yi Luo; Volkhard May; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : The thesis is devoted to theoretical investigations of electron-vibration coupling and its effects on optical and electronic properties of single molecules, especially for molecules confined between metallic electrodes.A density-matrix approach has been developed to describe the photon emission of single molecules confined in the scanning tunneling microscope (STM). LÄS MER

  3. 32. Theoretical Design of Molecular Photonic Materials

    Författare :Yanhua Wang; Yi Luo; David Beljonne; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Optical property; Molecular material; Solvent environment; Nuclear vibrations; Aggregation effect; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis presents a theoretical study on optical properties of molecular materials. Special emphasis has been put on the influence of solvent environment, nuclear vibrations, and aggregation effects on molecular properties like linear and nonlinear polarizabilities, one- and two-photon absorption probabilities. LÄS MER

  4. 33. High Resolution Tip-Enhanced Raman Images of Single Molecules from First Principles Simulations

    Författare :Zhen Xie; Yi Luo; Filippo De Angelis; KTH; []
    Nyckelord :First Principles; Tip-Enhanced Raman Images; light-matter interactions at the nanoscale; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Sammanfattning : With the precise control of spatially confined plasmon (SCP), tip-enhanced Raman spectroscopy (TERS) has achieved sub-nanometer resolution, leading to the chemical and physical characterization of the single molecule by optical Raman images. In the high resolution TERS measurements, the SCP spatial distribution generates the position-dependent Raman images. LÄS MER

  5. 34. A new generation density functional towards chemical accuracy

    Författare :Zhang Ying; Luo Yi; Head-Gordon Martin; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Bioengineering; Bioteknik;

    Sammanfattning : Density functional theory (DFT) has become the leading method in calculating theelectronic structures and properties from first principles. In practical applicationsof DFT in the frame work of Kohn-Sham (KS) method, an approximate exchange-correlation functional has to be chosen. LÄS MER

  7. 35. Theoretical Studies on Kinetics of Molecular Excited States

    Författare :Feng Zhang; Yi Luo; Theodore S. Dibble; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : HTML clipboardKinetics on molecular excited states is a challenging subject in the field of theoretical chemistry. This thesis pays attention to theoretical studies on kinetics of photo-induced processes, including photo-chemical reactions, radiative and non-radiative transitions (intersystem crossing and internal conversion) in molecular and bio-related systems. LÄS MER