Blar i Institutt for kjemi på forfatter "Riccardi, Enrico"

Viser treff 1-13 av 13

    • 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 ...

    • 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 ...

    • Exploring the effects of approach velocity on depletion force and coalescence in oil-in-water emulsions 

      Aarøen, Ola; Riccardi, Enrico; Sletmoen, Marit (Journal article; Peer reviewed, 2021)

    • Fast Decorrelating Monte Carlo Moves for Efficient Path Sampling 

      Riccardi, Enrico; Dahlen, Oda; van Erp, Titus Sebastiaan (Journal article; Peer reviewed, 2017)
      Many relevant processes in chemistry, physics, and biology are rare events from a computational perspective as they take place beyond the accessible time scale of molecular dynamics (MD). Examples are chemical reactions, ...

    • From data analysis to molecular understanding 

      Kiær, Henrik (Master thesis, 2020)
      Tolkning av resultater og data fra molekylære simuleringer kan være svært krevende. Simuleringene kan ofte produsere mange terabyte av data med mange dimensjoner av høyt korrelerte deskriptorer. For å bedre tolke og behandle ...

    • 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. ...

    • Multiscale partial charge estimation on graphene for neutral, doped and charged flakes 

      Maslechko, Anastasiia; Verstraelen, Toon; van Erp, Titus Sebastiaan; Riccardi, Enrico (Journal article; Peer reviewed, 2018)
      The minimal-basis iterative stockholder (MBIS) and restrained electrostatic potential (RESP) methods were applied to examine the effects of edges and of nitrogen and boron dopants on the atomic partial charges of neutral ...

    • Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling 

      Riccardi, Enrico; Krämer, Andreas; van Erp, Titus Sebastiaan; Ghysels, An (Journal article, 2021)
      Several simulations strategies have emerged to predict the permeability of solutes across membranes, which is important for many biological or industrial processes such as drug design. The widespread inhomogeneous ...

    • Predicting the mechanism and rate of H-NS binding to at-rich DNA 

      Riccardi, Enrico; Van Mastbergen, Eva C; Navarre, William Wiley; Vreede, Jocelyne (Journal article; Peer reviewed, 2019)
      Bacteria contain several nucleoid-associated proteins that organize their genomic DNA into the nucleoid by bending, wrapping or bridging DNA. The Histone-like Nucleoid Structuring protein H-NS found in many Gram-negative ...

    • PyRETIS: A well-done, medium-sized python library for rare events 

      Lervik, Anders; Riccardi, Enrico; van Erp, Titus Sebastiaan (Journal article, 2017)
      Transition Path Sampling techniques are becoming common approaches in the study of rare events at the molecular scale. More efficient methods, such as transition interface sampling (TIS) and replica exchange transition ...

    • 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 ...

    • The role of pressure and defects in the wurtzite to rock salt transition in cadmium selenide 

      Lervik, Anders; Svenum, Ingeborg-Helene; Wang, Zhaohui; Cabriolu, Raffaela; Riccardi, Enrico; Andersson, Stefan; van Erp, Titus Sebastiaan (Peer reviewed; Journal article, 2022)
      Using molecular dynamics and path sampling techniques we investigated the effect of pressure and defects in the wurtzite to rock salt transition in cadmium selenide (CdSe). In the pressure range 2–10 GPa, rate constants ...

    • Thin film breakage in oil–in–water emulsions, a multidisciplinary study 

      Aarøen, Ola; Riccardi, Enrico; van Erp, Titus Sebastiaan; Sletmoen, Marit (Peer reviewed; Journal article, 2022)
      Coalescence is a critical phenomenon in separation and transport processes. An improved understanding of coalescence can enhance current models predicting emulsion stability and separation. We here report a combined ...