196 citations · 206 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2007★ 196 cited
Adaptively Biased Molecular Dynamics for Free Energy Calculations
Volodymyr Babin, Christopher Roland, Celeste Sagui
We present an Adaptively Biased Molecular Dynamics (ABMD) method for the computation of the free energy surface of a reaction coordinate using non-equilibrium dynamics. The ABMD me…
cond-mat.mtrl-sci2006★ 10 cited
Ab initio simulations of H2 in Li-doped carbon nanotube systems
Abdenour Sabir, Wenchang Lu, Christopher Roland +1
Because of their unique structure, it has been proposed that carbon nanotube ropes may well provide an ideal container for the storage of molecular hydrogen. Indeed, there has been…