4 papers
Sampling Free Energy Landscapes of Ionic Colloidal Crystal Systems using Machine-Learned Proxy Collective Variables
Michael S. Chen, Stefano Sacanna, Glen M. Hocky
Charged colloids coated with a polymer brush can be designed to preferentially self-assemble into different crystal structures by varying easy-to-tune experimental conditions. For…
Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine Learning
Nicholas I. Hausman, Joseph Kelly, Michael S. Chen +6
Two-dimensional electronic spectroscopy (2DES) offers unique insights into the coupling between electronic and nuclear motion and dynamics, making it a key technique in diverse fie…
PACSim: A Flexible Simulation Framework for Polymer-Attenuated Coulombic Self-Assembly
Philipp Höllmer, Nicole Smina, John P. Marquardt +4
Polymer-Attenuated Coulombic Self-Assembly (PACS) is a flexible experimental approach for generating crystals from simple colloidal building blocks. The central components are char…
Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
Joseph Kelly, Frank Hu, Arianna Damiani +10
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other…