Sökning: "dispersion corrections"

Visar resultat 1 - 5 av 9 avhandlingar innehållade orden dispersion corrections.

  1. 1. Dispersion Corrections at Planar Surfaces

    Författare :Linnea Lundberg; Olle Edholm; Arnold Maliniak; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Biological Physics; Biologisk fysik;

    Sammanfattning : When simulating a molecular system, a cutoff distance for interactions is often used to speed up the simulations. This is made at the cost of neglecting some interactions which will lead to inaccurate results for energy, pressure components and surface tension (for systems with surfaces). LÄS MER

  3. 2. Transition metal and alloy catalysts in the light of computational materials modelling

    Författare :Ageo Meier de Andrade; Peter Broqvist; Jolla Kullgren; Elsebeth Schröder; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; dispersion corrections; density functional analysis; transition metal; alloys; work function; lignin valorization; keto-enol tautomerization; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

    Sammanfattning : This thesis is built around two pillars. One is heterogeneous catalysis in the broader context of green chemistry. The focus here is on identifying catalytically active materials suitable for the valorization of renewable feedstocks. LÄS MER

  4. 3. Molecular gas in the galaxy M83 : Its distribution, kinematics, and relation to star formation

    Författare :Andreas Andersson Lundgren; Hans Olofsson; John Whiteoak; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular gas; Galaxies; Galaxies individual: M83; Star formation; Galactic dynamics; Astronomy and astrophysics; Astronomi och astrofysik;

    Sammanfattning : The barred spiral galaxy M83 (NGC5236) has been observed in the 12CO J=1–0 and J=2–1 millimetre lines with the Swedish-ESO Submillimetre Telescope (SEST). The sizes of the CO maps are 100×100, and they cover the entire optical disk. The CO emission is strongly peaked toward the nucleus. LÄS MER

  5. 4. Assessment of Computational Methods for Ligand Binding

    Författare :Paulius Mikulskis; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinities; MM GBSA; MM PBSA; LIE; FEP; TI; BAR; protein-ligand complexes; drug design;

    Sammanfattning : Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. LÄS MER

  7. 5. Spins and Giants : Fundamental Excitations in Weakly and  Strongly Coupled ABJM Theory

    Författare :Olof Ohlsson Sax; Joseph A. Minahan; Gianluca Grignani; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; String theory; AdS CFT correspondence; Integrable field theory; Mathematical physics; Matematisk fysik; Theoretical Physics; Teoretisk fysik;

    Sammanfattning : The discovery of integrability on both sides of the duality between planar N=4 super Yang-Mills theory and free type IIB string theory in AdS5 × S5 has lead to great progress in our understanding of the AdS/CFT correspondence. Similar integrable structures also appear in the more recent three-dimensional superconformal N=6 Chern-Simons-matter theory constructed by Aharony, Bergman, Jafferis and Maldacena (ABJM), as well as in its gravity dual, type IIA string theory on AdS4 × CP3. LÄS MER