162 citations · 894 across the 45 of their papers we have counts for
3 papers · 1 filter
Transition Events in Butane Simulations: Similarities Across Models
Daniel M. Zuckerman, Thomas B. Woolf
From a variety of long simulations of all-atom butane using both stochastic and fully-solved molecular dynamics, we have uncovered striking generic behavior which also occurs in on…
Extrapolative Analysis of Fast-Switching Free Energy Estimates in a Molecular System
Daniel M. Zuckerman, Thomas B. Woolf
We perform an extrapolative analysis of "fast-growth" free-energy-difference (DF) estimates of a computer-modeled, fully-solvated ethane<->methanol transformation. The results sugg…
Asymmetric Primitive-Model Electrolytes: Debye-Huckel Theory, Criticality and Energy Bounds
Daniel M. Zuckerman, Michael E. Fisher, Stefan Bekiranov
Debye-Huckel (DH) theory is extended to treat two-component size- and charge-asymmetric primitive models, focussing primarily on the 1:1 additive hard-sphere electrolyte with, say,…