Search for dissertations about: "Interaction energies"

Showing result 1 - 5 of 183 swedish dissertations containing the words Interaction energies.

  2. 1. A first-principles approach to protein–ligand interaction

    Author : Pär Söderhjelm; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; solvation; exchange repulsion; polarizable force fields; polarization; molecular mechanics; quantum chemistry; intermolecular interactions; protein–ligand interaction;

    Abstract : It is still impossible to make an accurate, purely theoretical prediction of the free energy of a ligand binding to a protein in aqueous environment. The two main problems are the immense number of nuclear configurations contributing to the binding free energy and the impossibility to apply accurate quantum-chemical methods to such a large system, even for a single configuration. READ MORE

  4. 2. Rotational Bands and Pairing Interaction in the Shell Model

    Author : Andrius Juodagalvis; Matematisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; statistical physics; gravitation; relativity; Rotational bands; Shell model; Cranked Nilsson-Strutinsky; Pairing interaction; Backbending; Band termination; Proton-neutron pairing; Quadrupole electromagnetic moments and transition strengths; N=Z nuclei; Mathematical and general theoretical physics; quantum mechanics; classical mechanics; klassisk mekanik; Matematisk och allmän teoretisk fysik; thermodynamics; Fysicumarkivet A:2000:Juodagalvis; termodynamik; statistisk fysik; kvantmekanik; relativitet;

    Abstract : One of the goals pursued in the present research was to understand the nuclear phenomena (such as rotational bands, their backbending and termination, deformation, pairing correlations, etc.) using different views provided by different nuclear models. READ MORE

  5. 3. Micro-reaction Mechanism Study of the Biomass Thermal Conversion Process using Density Functional Theory

    Author : Xiaolei Zhang; Weihong Yang; Linda J. Broadbelt; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; biomass thermal conversion; cellulose pyrolysis; char steam gasification; adsorption; interaction; mechanism; quantum chemistry; density functional theory;

    Abstract : Biomass, or bio-energy, is one of the most important alternative energies because of environmental concerns and the future shortage of fossil fuels. Multi-scaled bioenergy studies have been performed in the division of Energy and Furnace Technology, which included studies of macroscopic systems such as systems and reactors, modeling of computational fluid dynamics (CFD), and atomic/molecular level studies. READ MORE

  6. 4. Interaction of atomic ions with electrons : Recombination rate coefficients for C1+, F5+, Ne5+, S14+,S15+

    Author : Sultan Mahmood; Reinhold Schuch; Christoph Biedermann; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; fysik; Physics;

    Abstract : This thesis concentrates on electron-ion interaction studies, in particular focusing on dielectronic recombination (DR) of highly charged ions relevant to astrophysics and plasma physics. The measurements were performed at the Stockholm Refrigerated Electron Beam Ion Trap (R-EBIT) and at the CRYRING heavy-ion storage ring. READ MORE

  7. 5. Static and Dynamic Correlation Effects in Atoms

    Author : Nils-Erik Dahlen; Matematisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; magnetic and optical properties; electrical; Condensed matter:electronic structure; relaxation; magnetic resonance; supraconductors; spectroscopy; Kondenserade materiens egenskaper:elektronstruktur; Atom- och molekylärfysik; Atomic and molecular physics; spektroskopi; magnetisk resonans; egenskaper elektriska; supraledare; magnetiska och optiska ; variational energies; double ionization; Electron correlation; laser-atom interaction; Fysicumarkivet A:2002:Dahlen; conserving approximations; Green s functions; GW-approximation;

    Abstract : The thesis considers the effects of electron correlation by studying the two opposite limits of atoms in the ground state and atoms in strong laser pulses. Computational methods and theoretical approaches differ significantly due to the different physical processes that are studied in these two cases. READ MORE