Blar i Institutt for kjemi på forfatter "Zhang, Daniel Tianhou"

Viser treff 1-6 av 6

    • De Første Stegene mot en Perturbasjonsteori for Små Systemer 

      Zhang, Daniel Tianhou (Master thesis, 2020)
      Tilstandsligninger (EOS) utviklet gjennom perturbasjonsteori er kjent i litteraturen og kan være et nyttig verktøy for å modellere væskeoppførsel. Selv om populære perturbasjonsteorier av f.eks. Barker-Henderson (BH) ...

    • Enhanced path sampling using subtrajectory Monte Carlo moves 

      Zhang, Daniel Tianhou; Riccardi, Enrico; van Erp, Titus Sebastiaan (Journal article, 2023)
      Path sampling allows the study of rare events, such as chemical reactions, nucleation, and protein folding, via a Monte Carlo (MC) exploration in path space. Instead of configuration points, this method samples short ...

    • Equation of state for confined fluids 

      Bråten, Vilde; Zhang, Daniel Tianhou; Hammer, Morten; Aasen, Ailo; Schnell, Sondre Kvalvåg; Wilhelmsen, Øivind (Peer reviewed; Journal article, 2022)
      Fluids confined in small volumes behave differently than fluids in bulk systems. For bulk systems, a compact summary of the system's thermodynamic properties is provided by equations of state. However, there is currently ...

    • Exchanging Replicas with Unequal Cost, Infinitely and Permanently 

      Roet, Sander Johannes Simon; Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan (Peer reviewed; Journal article, 2022)
      We developed a replica exchange method that is effectively parallelizable even if the computational cost of the Monte Carlo moves in the parallel replicas are considerably different, for instance, because the replicas run ...

    • Path sampling with memory reduction and replica exchange to reach long permeation timescales 

      Vervust, Wouter; Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan; Ghysels, An (Journal article, 2023)
      Assessing kinetics in biological processes with molecular dynamics simulations remains a computational and conceptual challenge, given the large time and length scales involved. For kinetic transport of biochemical compounds ...

    • Using PyRETIS to study electron transfer reactions between Ru(II)/Ru(III) in an aqueous solution 

      Welfler, Benjamin (Master thesis, 2022)
      I denne avhandlingen ble ab initio molecular dynamics-simuleringer (AIMD) av elektron selvutvekslingsreaksjonen mellom Ru(II) og Ru(III) i en vandig løsning utført sammen med "rare-event path sampling" metoden RETIS fra ...