Sökning: "Machine Learning Force Field"

Hittade 4 avhandlingar innehållade orden Machine Learning Force Field.

  1. 1. Alexandria: A General Drude Polarizable Force Field with Spherical Charge Density

    Författare :Mohammad Mehdi Ghahremanpour; David Van der Spoel; Kresten Lindorff-Larsen; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular mechanics; Force field; Drude oscillator model; Alexandria library; GROMACS; Physics with specialization in Biophysics; Fysik med inriktning mot biofysik;

    Sammanfattning : Molecular-mechanical (MM) force fields are mathematical functions that map the geometry of a molecule to its associated energy. MM force fields have been extensively used for an atomistic view into the dynamic and thermodynamics of large molecular systems in their condensed phase. LÄS MER

  3. 2. Dynamics and Reactivity of Cu-species in Cu-CHA for NH3-SCR

    Författare :Joachim Bjerregaard; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Machine Learning Force Field; Diffusion; Cu-CHA; NH3-SCR; DFT; Sulfur Deactivation;

    Sammanfattning : Copper exchanged chabazite (Cu-CHA) is a state-of-the-art catalyst for deNOx via ammonia assisted selective catalytic reduction (NH3-SCR) in lean burn engines, owing to its good low-temperature activity, and high hydrothermal stability. One challenge for Cu-CHA is, however, the sensitivity to sulfur species, which are present in the exhaust gas. LÄS MER

  4. 3. Why are WE not more attractive for women? : different perspectives on a collaboration process to increase gender awareness

    Författare :Hans Lundkvist; Mats Westerberg; Luleå tekniska universitet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Genus och teknik; Gender and Technology; Man Machine Relation Focusing Gender; Människa-maskin med inriktning mot genusforskning;

    Sammanfattning : Access to human resources is a crucial factor in most cases of business and regional development. Due to demographical changes, urbanization and new values among the next generation, the competition to find the right workforce is likely to increase. LÄS MER

  5. 4. Upplysningens ljus i Norrland : Om fyra aktörer vid Härnösands gymnasium under 1700-talet

    Författare :Mats Barrdunge; Martin Wiklund; Elisabeth Mansén; Henrik Bohlin; Stockholms universitet; []
    Nyckelord :HUMANIORA; HUMANITIES; Enlightenment; Utilism; Religion; Sweden; Norrland; Härnösand; Gymnasium; 18th century; Magnus Stridsberg; Nils Gissler; Pehr Hellzén; Olof Kiörning; History of Ideas; idéhistoria;

    Sammanfattning : The purpose of this dissertation is to investigate the occurrence of Enlightenment ideas in the central Northern part of Sweden during the 18th century, focussing on a carefully chosen set of characters: one bishop and three senior lecturers at the gymnasium of Härnösand, in the province of Ångermanland. This dissertation uses a perspective of circulation of knowledge, inspired by the research field of history of knowledge. LÄS MER