Roberto Olivares-Amaya

TL;DR: A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided in this paper, covering approximately the last seven years, including developments in density functional theory and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces.

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: By examining a diverse benchmark set of molecules, including π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, some answers are provided to questions about the density matrix renormalization group and how it is used in practice.

TL;DR: The virtual high-throughput screening framework of the Harvard Clean Energy Project allows for the computational assessment of candidate structures for organic electronic materials, in particular photovoltaics, at an unprecedented scale as discussed by the authors.

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.