Sökning: "CCSD T"

Visar resultat 1 - 5 av 6 avhandlingar innehållade orden CCSD T.

  1. 1. Physisorption of CO and N2O on ceria surfaces

    Författare :Carsten Müller; Kersti Hermansson; Konstantin Neyman; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; ceria; carbon monoxide; nitrous oxide; embedded cluster; physisorption; method of increments; CCSD T ; vibrational frequencies; Quantum chemistry; Kvantkemi; Quantum Chemistry; kvantkemi;

    Sammanfattning : Physisorption of CO and N2O on surfaces of ceria (CeO2) was investigated by means of high-level quantum-mechanical embedded cluster calculations. Both systems have high relevance in the field of environmental chemistry and heterogeneous catalysis. LÄS MER

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

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

    Sammanfattning : 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. LÄS MER

  4. 3. Photophysical Properties of Organic and Organometallic molecules

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

    Sammanfattning : 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. LÄS MER

  5. 4. Reaction mechanism of metalloenzymes studied by theoretical methods

    Författare :Geng Dong; Beräkningskemi; []
    Nyckelord :Metalloenzymes; Reaction mechanism; QM MM; DFT; DMRG; CAS-srDFT; Big-QM; QTCP;

    Sammanfattning : Metalloenzymes catalyse a wide variety of reactions in nature. In the thesis, I have studied the reaction mechanism of three metalloenzymes, viz. LÄS MER

  7. 5. Theoretical Actinide Chemistry – Methods and Models

    Författare :Pernilla Wåhlin; Ulf Wahlgren; Luis Seijo; Stockholms universitet; []
    Nyckelord :Actinide; Quantum chemistry; Wave function; Density functional theory; Solvent models; Water exchange; Molecular configurations; Multi-reference density functional method; teoretisk fysik; Theoretical Physics;

    Sammanfattning : The chemistry of actinides in aqueous solution is important, and it is essential to build adequate conceptual models and develop methods applicable for actinide systems. The complex electronic structure makes benchmarking necessary. LÄS MER