363 citations · 3.3k across the 50 of their papers we have counts for
5 papers · 1 filter
IRFEL Selective Irradiation of Amorphous Solid Water: from Dangling to Bulk Modes
S. Coussan, J. A. Noble, H. M. Cuppen +2
Amorphous solid water (ASW) is one of the most widely studied solid phase systems. A better understanding of the nature of inter- and intramolecular forces in ASW is, however, stil…
Molecular reordering processes on ice (0001) surfaces from long timescale simulations
Andreas Pedersen, Kjartan T. Wikfeldt, Leendertjan Karssemeijer +2
We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fle…
Molecular dynamics simulations of D2O ice photodesorption
C. Arasa, S. Andersson, H. M. Cuppen +2
Molecular dynamics calculations have been performed to study the ultraviolet photodissociation of D2O in an amorphous D2O ice surface at 10-90 K, in order to investigate the influe…
Molecular dynamics simulations of the ice temperature dependence of water ice photodesorption
C. Arasa, S. Andersson, H. M. Cuppen +2
The ultraviolet (UV) photodissociation of amorphous water ice at different ice temperatures is investigated using molecular dynamics (MD) simulations and analytical potentials. Pre…
Kinetic Monte Carlo Studies of Hydrogen Abstraction from Graphite
H. M. Cuppen, L. Hornekaer
We present Monte Carlo simulations on Eley-Rideal abstraction reactions of atomic hydrogen chemisorbed on graphite. The results are obtained via a hybrid approach where energy barr…