Sökning: "Quantum mechanical effects"

Visar resultat 21 - 25 av 58 avhandlingar innehållade orden Quantum mechanical effects.

  1. 21. Classical Wigner Method with an Effective Quantum Force

    Författare :Huaqing Li; Göteborgs universitet; Göteborgs universitet; Gothenburg University; []
    Nyckelord :;

    Sammanfattning : In this work, I will present an effective way to study the dynamics in phase space and obtain the rate constants. Our method is based on the Classical Wigner (CW) model, which is an approximate method for including quantum mechanical effects into molecular simulations. LÄS MER

  2. 22. Quantum chemical modelling of enantioselectivity in alcohol dehydrogenase

    Författare :Sara Moa; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Biocatalytic methods of synthesis are becoming increasingly important in industry. Using enzymes as catalysts allows highly selective reactions to be performed under milder physical conditions and in a more environmentally benign fashion than most corresponding chemical catalysts. LÄS MER

  3. 23. Thermoelectric phenomena in low-dimensional semiconductor systems

    Författare :Magnus Larsson; Matematisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; kvantmekanik; relativitet; gravitation; statistisk fysik; termodynamik; Semiconductory physics; Halvledarfysik; thermopower anomaly; thermoelectricity; thermionic couple; zone-folding; cool chip; ballistic; thermionic; Mathematical and general theoretical physics; Matematisk och allmän teoretisk fysik; thermodynamics; statistical physics; relativity; quantum mechanics; klassisk mekanik; classical mechanics;

    Sammanfattning : This thesis investigates thermoelectric effects, predominantly in low-dimensional semiconductors. Various novel phenomena are predicted, investigated and discussed. LÄS MER

  4. 24. Theoretical Developments for the Real-Time Description and Control of Nanoscale Systems

    Författare :Miroslav Hopjan; Matematisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Green’s Function; DFT; TDDFT; Hubbard Model; Many-Body Perturbation Theory; Strongly Correlated Systems; Quantum Transport; Disorder; Ehrenfest Dynamics; Electronic Friction; Exact Diagonalization; Periodic Anderson Model; Fysicumarkivet A:2018:Hopjan;

    Sammanfattning : In this thesis we focus on improvements of the description of the electron-electron correlation effects in nonequilibrium nanosystems. We mainly focus on developments of two nonequilibrium methods, namely the formalism of Nonequilibrium Green’s Function and Time Dependent Density Functional Theory and we explore the possibility to improve existing approximations in these theories. LÄS MER

  5. 25. Effects of disorder in metallic systems from First-Principles calculations

    Författare :Christian Asker; Igor Abrikosov; Jörg Neugebauer; Linköpings universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Iron; Nickel; Magnesium; Manganese; Molybdenum; Zirconium; Elastic Constants; High pressure; Earth s core; Density-functional theory; Ab-initio; First-Principles; Core-level shifts; Molecular Dynamics; Phonons; Dynamical Instability; Condensed matter physics; Kondenserade materiens fysik; Computational physics; Beräkningsfysik;

    Sammanfattning : In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. LÄS MER