News
-
Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder
Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials but much less so for organic semiconductors (OSs). These materials present a […]
-
Global Optimization of Molybdenum Subnanoclusters on Graphene: A Consistent Approach toward Catalytic Applications
The design of novel subnanometer cluster (SNC) catalysts with enhanced catalytic properties necessitates precise control over the clusters’ size, shape, and deposition onto surfaces. However, the inherent complexity of the […]
-
Machine learning the electric field response of condensed phase systems using perturbed neural network potentials
Electric fields are central to a myriad of natural and technological processes. In this paper, TYC researchers present a machine learning method that enables molecular dynamics simulations under finite electric […]