183 citations · 355 across the 11 of their papers we have counts for
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Free Energy Landscape and Isomerization Rates of Au Clusters at Finite Temperature
Jiale Shi, Shanghui Huang, François Gygi +1
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural pro…
Predicting Adhesive Free Energies of Polymer--Surface Interactions with Machine Learning
Jiale Shi, Michael J. Quevillon, Pedro H. Amorim Valença +1
Polymer-surface interactions are crucial to many biological processes and industrial applications. Here we propose a machine-learning method to connect a model polymer's sequence w…
Exploring the Potential of Parallel Biasing in Flat Histogram Methods
Shanghui Huang, Michael J. Quevillon, Ernesto C. Cortés-Morales +1
Metadynamics, a member of the `flat histogram' class of advanced sampling algorithms, has been widely used in molecular simulations to drive the exploration of states separated by…
Linking dynamics and structure in highly asymmetric ionic liquids
Mariana E. Farías-Anguiano, Ernesto C. Cortés-Morales, Jonathan K. Whitmer +1
We explore an idealized theoretical model for the transport of ions within highly asymmetric ionic liquid mixtures. A primitive model (PM)-inspired system serves as a representativ…