When machine learning meets molecular synthesis
The recent synergy of machine learning (ML) with molecular synthesis has emerged as an
increasingly powerful platform in organic synthesis and catalysis. This merger has set the …
increasingly powerful platform in organic synthesis and catalysis. This merger has set the …
When yield prediction does not yield prediction: an overview of the current challenges
Machine Learning (ML) techniques face significant challenges when predicting advanced
chemical properties, such as yield, feasibility of chemical synthesis, and optimal reaction …
chemical properties, such as yield, feasibility of chemical synthesis, and optimal reaction …
The open reaction database
Chemical reaction data in journal articles, patents, and even electronic laboratory notebooks
are currently stored in various formats, often unstructured, which presents a significant …
are currently stored in various formats, often unstructured, which presents a significant …
The promise and pitfalls of photocatalysis for organic synthesis
T Noël, E Zysman-Colman - Chem Catalysis, 2022 - cell.com
Progress in photocatalysis for organic synthesis over the last 15 years has been undeniably
rapid. The number of transformations enabled by visible light has exploded as have new …
rapid. The number of transformations enabled by visible light has exploded as have new …
CdS quantum dots as potent photoreductants for organic chemistry enabled by auger processes
JK Widness, DG Enny… - Journal of the …, 2022 - ACS Publications
Strong reducing agents (<− 2.0 V vs saturated calomel electrode (SCE)) enable a wide array
of useful organic chemistry, but suffer from a variety of limitations. Stoichiometric metallic …
of useful organic chemistry, but suffer from a variety of limitations. Stoichiometric metallic …
High-throughput screening and automated data-driven analysis of the triplet photophysical properties of structurally diverse, heteroleptic iridium (III) complexes
Steady state emission spectra and excited state lifetimes were measured for 1440 distinct
heteroleptic [Ir (C^ N) 2 (N^ N)]+ complexes prepared via combinatorial parallelized …
heteroleptic [Ir (C^ N) 2 (N^ N)]+ complexes prepared via combinatorial parallelized …
Understanding Ir (III) photocatalyst structure–activity relationships: a highly parallelized study of light-driven metal reduction processes
High-throughput synthesis and screening methods were used to measure the
photochemical activity of 1440 distinct heteroleptic [Ir (C^ N) 2 (N^ N)]+ complexes for the …
photochemical activity of 1440 distinct heteroleptic [Ir (C^ N) 2 (N^ N)]+ complexes for the …
Reinterpreting the Fate of Iridium (III) Photocatalysts─ Screening a Combinatorial Library to Explore Light-Driven Side-Reactions
Photoredox catalysts are primarily selected based on ground and excited state properties,
but their activity is also intrinsically tied to the nature of their reduced (or oxidized) …
but their activity is also intrinsically tied to the nature of their reduced (or oxidized) …
Maximizing Photon-to-Electron Conversion for Atom Efficient Photoredox Catalysis
Photoredox catalysis is a powerful tool to access challenging and diverse syntheses.
Absorption of visible light forms the excited state catalyst (* PC) but photons may be wasted …
Absorption of visible light forms the excited state catalyst (* PC) but photons may be wasted …
Low-cost machine learning prediction of excited state properties of iridium-centered phosphors
Prediction of the excited state properties of photoactive iridium complexes challenges ab
initio methods such as time-dependent density functional theory (TDDFT) both from the …
initio methods such as time-dependent density functional theory (TDDFT) both from the …