Sökning: "quantum chemistry"

Visar resultat 1 - 5 av 36 uppsatser innehållade orden quantum chemistry.

  1. 1. A C++ Matrix library for computing the Gateaux derivative of the Fermi-Dirac operator

    Kandidat-uppsats, Uppsala universitet/Avdelningen för beräkningsvetenskap

    Författare :William Samuelsson; [2023]
    Nyckelord :C ; Quantum Chemistry; Matrix functions;

    Sammanfattning : Computing the Fermi-Dirac operator is done through recursive polynomial expansions, using the SP2 and SP2 Acc algorithms. The Gateaux derivative is computed for both schemes by mapping the zeroth and first order matrices onto a block upper triangular matrix, which is implemented in Python using Numpy arrays to store full matrices and in C++ by first constructing a basic matrix library to use as blocks in a later created block upper triangular matrix library which only directly references two blocks in a 2 x 2 block matrix. LÄS MER

  3. 2. In-Situ Investigation of Particle Assisted GaSb Nucleation Using Environmental TEM

    Master-uppsats, Lunds universitet/Centrum för analys och syntes

    Författare :Aidas Urbonavicius; [2023]
    Nyckelord :ETEM; Nucleation; GaSb; Nanowires; Materials chemistry; Technology and Engineering; Chemistry;

    Sammanfattning : III-V semiconductor material based nanowires have been extensively studied and shown to be a very exciting building block for future electronics. Material systems such as GaSb show a lot of promise in optoelectric and thermoelectric generation applications because of its high electron mobility and small bandgap. LÄS MER

  4. 3. A Quantum Chemical Investigation of Chemical Vapour Deposition of Fe using Ferrocene and Plasma Electrons

    Master-uppsats, Linköpings universitet/Kemi

    Författare :Felicia Andersson; [2023]
    Nyckelord :Quantum chemistry; Ferrocene; Silver; Ag 111 ; Plasma electrons; Surface chemistry; Electronic structure; DFT; Kvantkemi; Ferrocen; Silver; Ag 111 ; Plasmaelektroner; Ytkemi; Elektronstruktur; DFT;

    Sammanfattning : Thin films provide a remarkable asset, as depositing a thin surface layer can completely alter a material’s characteristics and provide new, inexpensive, and valuable properties. In 2020, a new Chemical Vapour Deposition (CVD) approach was developed at Linköping University, using plasma electrons as reducing agents for the deposition of metallic thin films. LÄS MER

  5. 4. Computational study of the photophysical properties of two related photosensitizer proteins

    Master-uppsats, KTH/Kemi

    Författare :Benjamin Fégeant; [2023]
    Nyckelord :Photosensitizer proteins; QM MM; photophysics; molecular dynamics; computational protocol for protein preparation; Fotosensibiliserande proteiner; QM MM; fotofysik; molekylär dynamik; beräkningsprotokoll för förberedelser av proteiner;

    Sammanfattning : Den ökande koldioxidhalten i atmosfären har lett till ett ökat intresse för användning av solljus, ett exempel är inom kemi. Att använda ljus i kemi kan leda till nya och intressanta kemiska reaktioner och kan tillämpas i användningsområden som exempelvis fotokatalys och fotovoltaik. LÄS MER

  7. 5. Computational modelling of photosynthetic excitons coupled to a microcavity

    Master-uppsats, Lunds universitet/Fysiska institutionen; Lunds universitet/Beräkningsbiologi och biologisk fysik - Genomgår omorganisation; Lunds universitet/Institutionen för astronomi och teoretisk fysik - Genomgår omorganisation

    Författare :Ilmari Turunen; [2022]
    Nyckelord :Cavity QED; LH2; Chlorophyll; Exciton; Polariton; Transition dipole moment; Absorbance; Physics and Astronomy; Chemistry; Biology and Life Sciences;

    Sammanfattning : Cavity quantum electrodynamics (QED) is a theory that is used for describing the interaction between matter and cavity modes. Not until relatively recently, cavity QED has been extended to the study of photosynthetic light-harvesting complexes (LHCs). LÄS MER