Carlos Amador-Bedolla

TL;DR: This Perspective introduces the Harvard Clean Energy Project (CEP), a theory-driven search for the next generation of organic solar cell materials, and gives a broad overview of its setup and infrastructure, present first results, and outline upcoming developments.

TL;DR: It is envisioned that a closed-loop approach, which combines high-throughput computation, artificial intelligence and advanced robotics, will sizeably reduce the time to deployment and the costs associated with materials development.

TL;DR: This work focuses on the development of donor materials for organic photovoltaics by means of a cheminformatics approach, and forms empirical models, parametrized using a training set of donor polymers with available experimental data, for the important current–voltage and efficiency characteristics of candidate molecules.

TL;DR: The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported and a 4.3x speedup of the resolution-of-the-identity second-order Møller-Plesset perturbation theory (RI-MP2) execution time is observed in single point energy calculations of linear alkanes.

TL;DR: This work presents state-of-the-art robotic platforms and machine learning approaches for autonomous experimentation, their integration, and applications, particularly in the field of materials for clean energy technologies.