In the present work, we use a machine learning method to construct a high-dimensional potential for tungsten disulfide using a charge equilibration neural-network technique. A training set of stoichiometric WS clusters is prepared in the framework of...
Time resolved two-photon photoemission (TR-2PPE) spectroscopy has been performed for rubrene films on highly oriented pyrolytic graphite. When a second layer is formed on the first monolayer (ML), 2PPE intensity from the lowest unoccupied molecular o...
We report the development and deployment of a coarse-graining method that is well suited for computer simulations of aggregation and phase separation of protein sequences with block-copolymeric architectures. Our algorithm, named CAMELOT for Coarse-g...
The conformational states explored by polymers and proteins can be controlled by environmental conditions (e.g., temperature, pressure, and solvent) and molecular chemistry (e.g., molecular weight and side chain identity). We introduce an approach em...