Showing 161 - 180 results of 32,092 for search '(( significant ((changes decrease) OR (largest decrease)) ) OR ( significant function theory ))', query time: 0.85s Refine Results
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    Density Functional Theory Calculations to Investigate the Role Played by an Aspartate Dyad in Hsp60-Catalyzed ATP Hydrolysis by Luca Torielli (14305507)

    Published 2025
    “…Adenosine 5′-triphosphate (ATP) hydrolysis is one of the most significant reactions in biochemistry. In chaperone proteins, energy released by hydrolysis enables them to carry out their function and help other proteins (called “clients”) to fold into their functional form. …”
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    Predictive Mixing for Density Functional Theory (and Other Fixed-Point Problems) by L. D. Marks (1949689)

    Published 2021
    “…Density functional theory calculations use a significant fraction of current supercomputing time. …”
  15. 175

    Predicting Mössbauer Parameters of Nonheme Diiron Complexes with Density Functional Theory by Atiya Banerjee (16523670)

    Published 2023
    “…We also show that δ is accurately predicted irrespective of the choice of approximate density functional while the |Δ<i>E</i><sub>Q</sub>| is sensitive to the level of theory employed. …”
  16. 176

    Predicting Mössbauer Parameters of Nonheme Diiron Complexes with Density Functional Theory by Atiya Banerjee (16523670)

    Published 2023
    “…We also show that δ is accurately predicted irrespective of the choice of approximate density functional while the |Δ<i>E</i><sub>Q</sub>| is sensitive to the level of theory employed. …”
  17. 177

    Predicting Mössbauer Parameters of Nonheme Diiron Complexes with Density Functional Theory by Atiya Banerjee (16523670)

    Published 2023
    “…We also show that δ is accurately predicted irrespective of the choice of approximate density functional while the |Δ<i>E</i><sub>Q</sub>| is sensitive to the level of theory employed. …”
  18. 178

    Predicting Mössbauer Parameters of Nonheme Diiron Complexes with Density Functional Theory by Atiya Banerjee (16523670)

    Published 2023
    “…We also show that δ is accurately predicted irrespective of the choice of approximate density functional while the |Δ<i>E</i><sub>Q</sub>| is sensitive to the level of theory employed. …”
  19. 179

    Predicting Mössbauer Parameters of Nonheme Diiron Complexes with Density Functional Theory by Atiya Banerjee (16523670)

    Published 2023
    “…We also show that δ is accurately predicted irrespective of the choice of approximate density functional while the |Δ<i>E</i><sub>Q</sub>| is sensitive to the level of theory employed. …”
  20. 180

    Predicting Mössbauer Parameters of Nonheme Diiron Complexes with Density Functional Theory by Atiya Banerjee (16523670)

    Published 2023
    “…We also show that δ is accurately predicted irrespective of the choice of approximate density functional while the |Δ<i>E</i><sub>Q</sub>| is sensitive to the level of theory employed. …”