Browsing NTNU Open by Author "Moqadam, Mahmoud"

Now showing items 1-4 of 4

    • Analyzing Complex Reaction Mechanisms Using Path Sampling 

      van Erp, Titus Sebastiaan; Moqadam, Mahmoud; Riccardi, Enrico; Lervik, Anders (Journal article; Peer reviewed, 2016)
      We introduce an approach to analyze collective variables regarding their predictive power for a reaction. The method is based on already available path sampling data produced by for instance transition interface sampling ...

    • Local initiation conditions for water autoionization 

      Moqadam, Mahmoud; Lervik, Anders; Riccardi, Enrico; Venkatraman, Vishwesh; Alsberg, Bjørn Kåre; van Erp, Titus Sebastiaan (Journal article; Peer reviewed, 2018)
      The pH of liquid water is determined by the infrequent process in which water molecules split into short-lived hydroxide and hydronium ions. This reaction is difficult to probe experimentally and challenging to simulate. ...

    • Mechanistic Study of Chemical Reactions Using Path Sampling 

      Moqadam, Mahmoud (Doctoral theses at NTNU;2016:363, Doctoral thesis, 2016)
      Molecular simulations are the ideal tool to obtain detailed information at the molecular scale which is often invisible to experiments. However, we are still far from a situation in which industries and pharmaceutical ...

    • Rare event simulations reveal subtle key steps in aqueous silicate condensation 

      Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat; Lervik, Anders; van Erp, Titus Sebastiaan (Journal article; Peer reviewed, 2017)
      A replica exchange transition interface sampling (RETIS) study combined with Born-Oppenheimer molecular dynamics (BOMD) is used to investigate the dynamics, thermodynamics and mechanism of the early stages of the silicate ...