23 citations · 23 across the 2 of their papers we have counts for
4 papers
Probing the force field sensitivity of entropy and enthalpy differences in organic polymorphs using classical potentials
Nathan S. Abraham, Marcus T. Hock, Michael R. Shirts
We evaluate the effectiveness of different classical potentials to predict the thermodynamics of a number of organic solid form polymorphs relative to experimentally reported value…
Statistical mechanical approximations to more efficiently determine polymorph free energy differences for small organic molecules
Nathan S. Abraham, Michael R. Shirts
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include…
Adding anisotropy to the standard quasi-harmonic approximation still fails in several ways to capture organic crystal thermodynamics
Nathan S. Abraham, Michael R. Shirts
We evaluate the accuracy of varying thermal expansion models for the quasi-harmonic approximation (QHA) relative to molecular dynamics (MD) for 10 sets of enantiotropic organic pol…
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…