Search for dissertations about: "Oscar Rubio Pons"

Found 2 swedish dissertations containing the words Oscar Rubio Pons.

  1. 1. Charge-transfer excitations and phtophysical properties of molecular building blocks

    Author : Oscar Rubio Pons; Yi Luo; Antonio Rizzo; KTH; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Photophysical porperties; CCSD; CASSCF; Teoretisk kemi; Theoretical chemistry; Teoretisk kemi;

    Abstract : This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. READ MORE

  2. 2. Photophysical Properties of Organic and Organometallic molecules

    Author : Oscar Rubio Pons; KTH; []
    Keywords : molecule; two-photon absorption; singlet-triplet. spin-orbit; CASSCF; emission; phosphorescence; DFT; B3LYP;

    Abstract : Highly correlated quantum chemical methods have been appliedto study the photophysical properties of substituted benzenes.With the inclusion of spin-orbit coupling, the phosphorescencesof these molecules have been calculated usingMulti-CongurationalSelf- Consistent Field (MCSCF) quadraticresponse theory. READ MORE