Sökning: "calculations"

Visar resultat 11 - 15 av 2396 avhandlingar innehållade ordet calculations.

  1. 11. Shedding light on retinal. A contribution to the understanding of the primary process of vision

    Författare :Fredrik Blomgren; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; retinal; rhodopsin; quantum mechanics molecular mechanics; calculations; ab initio;

    Sammanfattning : In our eyes light is absorbed by a polyene molecule called retinal. This molecule contains six double bonds and is bonded to a protein. The protein-chromophore complex is called rhodopsin and has been structurally determined by crystallography. It was early suggested that the main event in vision is a cis-trans isomerization of retinal. LÄS MER

  3. 12. Shake-up studies of model systems for adsorbates : Department of Quantum Chemistry, Uppsala University

    Författare :Johnny Bustad; Högskolan i Gävle; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Shake-up; adsorbates; calculations; catalysis; surface science; Chemical physics; Kemisk fysik;

    Sammanfattning : Shake-up studies of model systems for adsorbates are presented. The molecule CO adsorbed on transition metal surfaces belong to one of the most studied systems in surface science. The interest is motivated by fundamental questions about the adsorbate-substrate interaction as well as technical applications, such as catalysis. LÄS MER

  4. 13. Numerical calculations on diatomic molecules

    Författare :Kjell Davstad; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Diatomic molecules; Instrumentlära; Mätteknik;

    Sammanfattning : .... LÄS MER

  5. 14. Uncertainties in chemical speciation calculations

    Författare :Arvid Ödegård Jensen; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Sammanfattning : .... LÄS MER

  7. 15. Parallelization of dynamic algorithms for electronic structure calculations

    Författare :Anton G. Artemov; Emanuel H. Rubensson; Maya Neytcheva; Bo Kågström; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; parallelization; task-based programming; matrix algorithms; sparse matrices; inverse factorization; localized computations; density matrix methods; electronic structure calculations; Scientific Computing; Beräkningsvetenskap;

    Sammanfattning : The aim of electronic structure calculations is to simulate behavior of complex materials by resolving interactions between electrons and nuclei in atoms at the level of quantum mechanics. Progress in the field allows to reduce the computational complexity of the solution methods to linear so that the computational time scales proportionally to the size of the physical system. LÄS MER