ArticleChemical science2020
Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery.
Article in Chemical science, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
What it found
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Who cites it
19 citing papers in PubMed, 49 citations in OpenAlex.
- Stepwise quantum chemical optimization reveals the origin of layered herringbone packing and polymorphism in polyacenes.Communications chemistry · 2026Article
- Quantum-Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion-Scale.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Inverse Design of Metal-Organic Polyhedra through Molecular Fragmentation and Evolutionary Optimisation.Journal of chemical information and modeling · 2026Article
- Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation.Nature communications · 2025Article
- Taming Tautomerism in Organic Crystal Structure Prediction.Journal of the American Chemical Society · 2025Article
- Chemical space as a unifying theme for chemistry.Journal of cheminformatics · 2025Article
- A materials informatics driven fine-tuning of triazine-based electron-transport layer for organic light-emitting devices.Scientific reports · 2024Article
- Exploration and development of molecule-based printed electronics materials: an integrated approach using experimental, computational, and data sciences.Science and technology of advanced materials · 2024Review
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts.Journal of chemical information and modeling · 2023Article
- Machine Learning Strategies for Reaction Development: Toward the Low-Data Limit.Journal of chemical information and modeling · 2023Review
- Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization.Chemistry of materials : a publication of the American Chemical Society · 2023Article
- A theoretical framework for the design of molecular crystal engines.Chemical science · 2023Article
- Global analysis of the energy landscapes of molecular crystal structures by applying the threshold algorithm.Communications chemistry · 2022Article
- Article
- High-throughput virtual screening for organic electronics: a comparative study of alternative strategies.Journal of materials chemistry. C · 2021Review
- Active discovery of organic semiconductors.Nature communications · 2021Article
- Digital navigation of energy-structure-function maps for hydrogen-bonded porous molecular crystals.Nature communications · 2021Article
- Bridging photochemistry and photomechanics with NMR crystallography: the molecular basis for the macroscopic expansion of an anthracene ester nanorod.Chemical science · 2020Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors at 1 institution in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Computational methods, including crystal structure and property prediction, have the potential to accelerate the materials discovery process by enabling structure prediction and screening of possible molecular building blocks prior to their synthesis. However, the discovery of new functional molecular materials is still limited by the need to identify promising molecules from a vast chemical space. We describe an evolutionary method which explores a user specified region of chemical space to identify promising molecules, which are subsequently evaluated using crystal structure prediction. We demonstrate the methods for the exploration of aza-substituted pentacenes with the aim of finding small molecule organic semiconductors with high charge carrier mobilities, where the space of possible substitution patterns is too large to exhaustively search using a high throughput approach. The method efficiently explores this large space, typically requiring calculations on only ∼1% of molecules during a search. The results reveal two promising structural motifs: aza-substituted naphtho[1,2-
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.