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Remembering the work of Phillip L. Geissler: A coda to his scientific trajectory
Gregory R. Bowman, Stephen J. Cox, Christoph Dellago +19
Phillip L. Geissler made important contributions to the statistical mechanics of biological polymers, heterogeneous materials, and chemical dynamics in aqueous environments. He dev…
A theory for the stabilization of polar crystal surfaces by a liquid environment
Stephen J. Cox
Polar crystal surfaces play an important role in the functionality of many materials, and have been studied extensively over many decades. In this article, a theoretical framework…
Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?
Dominic Atherton, Angelos Michaelides, Stephen J. Cox
In principle, the answer to the posed titular question is undoubtedly 'yes.' But in practice, requisite reference data for homogeneous systems have been obtained with a treatment o…
Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water
Stephen J. Cox, Kranthi K. Mandadapu, Phillip L. Geissler
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar…
Finite field formalism for bulk electrolyte solutions
Stephen J. Cox, Michiel Sprik
The manner in which electrolyte solutions respond to electric fields is crucial to understanding the behavior of these systems both at, and away from, equilibrium. The present form…
Interfacial ion solvation: Obtaining the thermodynamic limit from molecular simulations
Stephen J. Cox, Phillip L. Geissler
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-rang…