Showing 1 - 3 results of 3 for search 'COMPUTATIONAL PROCESS SIMULATION', query time: 0.61s Refine Results
  1. 1
    The design and development of GPU accelerated algorithms for ab initio integrals and integral derivatives illustrated on ab initio quantum and hybrid QM/MM dynamics
    by Renison, Carina Alicia
    Published 2017
    “...Graphical Processing Units (GPUs) are highly parallel, programmable accelerators boasting high peak...”
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    Doctoral Thesis
  2. 2
    Ion Pairing in Aqueous Metal Sulfates and Platinum Group Metal Ammonium Solutions
    by Matthews, Richard P
    Published 2014
    “... computer simulations has been complicated due to the difficulty in validating metal ion force fields...”
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    Doctoral Thesis
  3. 3
    Measuring the effects of reaction coordinate and electronic treatments in the QM/MM reaction dynamics of Trypanosoma cruzi trans-sialidase
    by Rogers, Ian Lloyd
    Published 2017
    “... reaction rates, distinguishing between mechanistic paths and elucidating the catalytic process...”
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    Doctoral Thesis
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