A large set of candidates for singlet fission, one the most promising processes able to improve efficiency solar cells, are identified by screening a database known molecular materials.

Inverse vulcanization is a potential route to the use of large excesses elemental sulfur, creating high-sulfur-content polymers with many applications. The addition metal diethyldithiocarbamate catalyst was previously found bring several benefits inverse vulcanization, making process more attractive industrially. Herein reported establishment and exploration library catalysts for vulcanization. Three ranges up 32 compounds their combinations have been investigated. By trialing these...

Molecules where the energy of lowest excited singlet state is found below triplet (inverted singlet-triplet molecules) are extremely rare. It particularly challenging to discover new ones through virtual screening because required wavefunction-based methods expensive and unsuitable for high-throughput calculations. Here, we devised a approach molecules be considered with advanced pre-selected increasingly more sophisticated filters that include evaluation HOMO-LUMO exchange integral...

125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database 40 000 molecular semiconductors. Most them new and some do not belong to the class donor–acceptor molecules.

We present a data set of 48182 organic semiconductors, constituted molecules that were prepared with documented synthetic pathway and are stable in solid state. based our search on the Cambridge Structural Database, from which we selected semiconductors computational funnel procedure. For each entry provide electronic properties relevant for materials research, wavefunction further calculations and/or analyses. This has low bias because it was not built designed electronics, thus provides an...

We evaluate the effectiveness of fine-tuning GPT-3 for prediction electronic and functional properties organic molecules. Our findings show that fine-tuned can successfully identify distinguish between chemically meaningful patterns, discern subtle differences among them, exhibiting robust predictive performance molecular properties. focus on assessing models' resilience to information loss, resulting from absence atoms or chemical groups, noise we introduce

We considered a database of tens thousands known organic semiconductors and identified those compounds with computed electronic properties (orbital energies, excited state oscillator strengths) that would make them suitable as nonfullerene electron acceptors in solar cells. The range parameters for the desirable is determined from set experimentally characterized high-efficiency acceptors. This search leads to ∼30 lead never before photovoltaic applications. then proceed modify these bring...

Abstract The diradical and multiradical characters of a large diverse set 241 predicted singlet fission candidates are determined by multiconfigurational wavefunction methods, specifically natural orbital occupation number (NOON) analysis using the CASSCF method. ascertained character strongly supports current prediction that good candidate, independent its structure, will tend to be weak biradicaloid class as well having very little tetraradical character. Although rule remains robust, it...

Molecules where the energy of lowest excited singlet state is found below triplet (inverted singlet-triplet molecules) are extremely rare. It particularly challenging to discover new ones through virtual screening because required wavefunction-based methods expensive and unsuitable for high-throughput calculations. Here, we devised a approach molecules be considered with advanced pre-selected increasingly more sophisticated filters that include evaluation HOMO-LUMO exchange integral...

Molecules where the energy of lowest excited singlet state is found below triplet (inverted singlet-triplet molecules) are extremely rare. It particularly challenging to discover new ones through virtual screening because required wavefunction-based methods expensive and unsuitable for high-throughput calculations. Here, we devised a approach molecules be considered with advanced pre-selected increasingly more sophisticated filters that include evaluation HOMO-LUMO exchange integral...

Molecules where the energy of lowest excited singlet state is found below triplet (inverted singlet-triplet molecules) are extremely rare. It particularly challenging to discover new ones through virtual screening because required wavefunction-based methods expensive and unsuitable for high-throughput calculations. Here, we devised a approach molecules be considered with advanced pre-selected increasingly more sophisticated filters that include evaluation HOMO-LUMO exchange integral...

We evaluate the effectiveness of fine-tuning GPT-3 for prediction electronic and functional properties organic molecules. Our findings show that fine-tuned can successfully identify distinguish between chemically meaningful patterns, discern subtle differences among them, exhibiting robust predictive performance molecular properties. focus on assessing models' resilience to information loss, resulting from absence atoms or chemical groups, noise we introduce via random alterations in atomic...