Showing 8,701 - 8,720 results of 55,503 for search '(( a ((mean decrease) OR (linear decrease)) ) OR ( a ((greater decrease) OR (largest decrease)) ))', query time: 1.15s Refine Results
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    Extended Ensemble Molecular Dynamics Study of Ammonia–Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase... by Toshifumi Yui (1768846)

    Published 2023
    “…Introducing hybrid quantum mechanical and molecular mechanics theory to the adaptive steered molecular dynamics simulation effectively lowered the heights of the PMF peaks to approximately 5 kcal/mol, accompanied by a slight decrease in the baseline. Removal of the ammonia molecules in the neighboring channels resulted in a continuous increase in the baseline for the migration of an ammonia molecule in the hydrophilic channel. …”
  17. 8717

    Extended Ensemble Molecular Dynamics Study of Ammonia–Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase... by Toshifumi Yui (1768846)

    Published 2023
    “…Introducing hybrid quantum mechanical and molecular mechanics theory to the adaptive steered molecular dynamics simulation effectively lowered the heights of the PMF peaks to approximately 5 kcal/mol, accompanied by a slight decrease in the baseline. Removal of the ammonia molecules in the neighboring channels resulted in a continuous increase in the baseline for the migration of an ammonia molecule in the hydrophilic channel. …”
  18. 8718

    Extended Ensemble Molecular Dynamics Study of Ammonia–Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase... by Toshifumi Yui (1768846)

    Published 2023
    “…Introducing hybrid quantum mechanical and molecular mechanics theory to the adaptive steered molecular dynamics simulation effectively lowered the heights of the PMF peaks to approximately 5 kcal/mol, accompanied by a slight decrease in the baseline. Removal of the ammonia molecules in the neighboring channels resulted in a continuous increase in the baseline for the migration of an ammonia molecule in the hydrophilic channel. …”
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