1.9k citations · 3.3k across the 21 of their papers we have counts for
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cond-mat.mtrl-sci2017★ 23 cited
A Thermal Gradient Approach for the Quasi-Harmonic Approximation and its Application to Improved Treatment of Anisotropic Expansion
Nathan S. Abraham, Michael R. Shirts
We present a novel approach to efficiently implement thermal expansion in the quasi-harmonic approximation (QHA) for both isotropic and more importantly, anisotropic expansion. In…
cond-mat.stat-mech2017★ 27 cited
Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams
Natalie P. Schieber, Eric C. Dybeck, Michael R. Shirts
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optic…
cond-mat.stat-mech2017★ 25 cited
Reweighting from the mixture distribution as a better way to describe the Multistate Bennett Acceptance Ratio
Michael R. Shirts
The multistate Bennett Acceptance Ratio is provably the lowest variance unbiased estimator of both free energies and ensemble averages, and has a number of important advantages ove…