3.9k citations · 4.8k across the 19 of their papers we have counts for
6 papers · 1 filter
Using molecular dynamics to investigate the driving force for graphene auto-kirigami
Charlie M. Rawlins, Gareth A. Tribello
Experiments [1] have shown that auto-kirigami structures can grow on the surface of graphene because the graphene-graphene adhesion energy is greater than the graphene-substrate in…
Measuring friction from simulations of folded graphene sheets
Charlie M. Rawlins, Gareth A. Tribello
We run molecular dynamics simulations of folded graphene sheets and present a procedure to measure the sliding friction in these systems based on the rate of decay of a damped-harm…
Probing the unfolded configurations of a -hairpin using sketch-map
Albert Ardevol, Gareth A. Tribello, Michele Ceriotti +1
This work examines the conformational ensemble involved in -hairpin folding by means of advanced molecular dynamics simulations and dimensionality reduction. A fully atomistic d…
Global free energy landscapes as a smoothly joined collection of local maps
F. Giberti, G. A. Tribello, M. Ceriotti
Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale t…
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…
Ice Formation on Kaolinite: Insights from Molecular Dynamics Simulations
Gabriele C. Sosso, Gareth A. Tribello, Andrea Zen +2
The formation of ice affects many aspects of our everyday life as well as technologies such as cryotherapy and cryopreservation. Foreign substances almost always aid water freezing…