Sökning: "first principles molecular dynamics"

Visar resultat 16 - 20 av 46 avhandlingar innehållade orden first principles molecular dynamics.

  1. 16. Relativistic theory of laser-induced magnetization dynamics

    Författare :Ritwik Mondal; Peter M. Oppeneer; Jan Rusz; Olle Eriksson; Paul-Antoine Hervieux; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Relativistic quantum electrodynamics; magneto-optics; spin-orbit coupling; ultrafast demagnetization; inverse Faraday effect; magnetic inertia; Gilbert damping; Fysik; Physics;

    Sammanfattning : Ultrafast dynamical processes in magnetic systems have become the subject of intense research during the last two decades, initiated by the pioneering discovery of femtosecond laser-induced demagnetization in nickel. In this thesis, we develop theory for fast and ultrafast magnetization dynamics. LÄS MER

  3. 17. Quantum Mechanical Calculations of Thermoelectrical Polymers and Organic Molecules

    Författare :Amina Mirsakiyeva; Anna Delin; Clas Persson; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Quantum molecular dynamics; Car-Parrinello molecular dynamics; PEDOT; poly 3; 4-ethylenedioxythiophene ; Fysik; Physics;

    Sammanfattning : The subject of the present licentiate thesis is density functional theorybased electronic structure calculations of organic thermoelectric materials and novel organic molecules. We used the Car-Parrinello molecular dynamics method in order to investigate the electronic structure of “green energy” and “greenchemistry” compounds. LÄS MER

  4. 18. Water at surfaces and interfaces from first-principles studies

    Författare :Sheng Meng; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Water is ubiquitous in nature and ordinary to us. However, no matter how common it is, water is unique, mysterious, and has numerous unusual properties, many of which still lack a scientific interpretation. LÄS MER

  5. 19. Molecular principles of protein stability and protein-protein interactions

    Författare :Christofer Lendel; Per-Åke Nygren; Christopher M. Dobson; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; affibody; binding thermodynamics; induced fit; molten globule; NMR spectroscopy; protein engineering; protein-protein interactions; protein stability; protein structure.; Structural biochemistry; Strukturbiokemi;

    Sammanfattning : Proteins with highly specific binding properties constitute the basis for many important applications in biotechnology and medicine. Immunoglobulins have so far been the obvious choice but recent advances in protein engineering have provided several novel constructs that indeed challenge antibodies. LÄS MER

  7. 20. Computational Insights on Functional Materials for Clean Energy Storage : Modeling, Structure and Thermodynamics

    Författare :Tanveer Hussain; Rajeev Ahuja; Caetano R. Miranda; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Molecular dynamics; Hydrogen storage; Chemisorption; Physisorption; Functionalization; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. LÄS MER