A brief introduction to chemical reaction optimization
From the start of a synthetic chemist's training, experiments are conducted based on recipes
from textbooks and manuscripts that achieve clean reaction outcomes, allowing the scientist …
from textbooks and manuscripts that achieve clean reaction outcomes, allowing the scientist …
Self-driving laboratories for chemistry and materials science
Self-driving laboratories (SDLs) promise an accelerated application of the scientific method.
Through the automation of experimental workflows, along with autonomous experimental …
Through the automation of experimental workflows, along with autonomous experimental …
Emerging Trends in Cross-Coupling: Twelve-Electron-Based L1Pd(0) Catalysts, Their Mechanism of Action, and Selected Applications
SJ Firsan, V Sivakumar, TJ Colacot - Chemical Reviews, 2022 - ACS Publications
Monoligated palladium (0) species, L1Pd (0), have emerged as the most active catalytic
species in the cross-coupling cycle. Today, there are methods available to generate the …
species in the cross-coupling cycle. Today, there are methods available to generate the …
Accelerated chemical reaction optimization using multi-task learning
Functionalization of C–H bonds is a key challenge in medicinal chemistry, particularly for
fragment-based drug discovery (FBDD) where such transformations require execution in the …
fragment-based drug discovery (FBDD) where such transformations require execution in the …
Rapid optimization of photoredox reactions for continuous-flow systems using microscale batch technology
M González-Esguevillas, DF Fernández… - ACS Central …, 2021 - ACS Publications
Photoredox catalysis has emerged as a powerful and versatile platform for the synthesis of
complex molecules. While photocatalysis is already broadly used in small-scale batch …
complex molecules. While photocatalysis is already broadly used in small-scale batch …
Autonomous Multi‐Step and Multi‐Objective Optimization Facilitated by Real‐Time Process Analytics
P Sagmeister, FF Ort, CE Jusner, D Hebrault… - Advanced …, 2022 - Wiley Online Library
Autonomous flow reactors are becoming increasingly utilized in the synthesis of organic
compounds, yet the complexity of the chemical reactions and analytical methods remains …
compounds, yet the complexity of the chemical reactions and analytical methods remains …
Summit: benchmarking machine learning methods for reaction optimisation
In the fine chemicals industry, reaction screening and optimisation are essential to
development of new products. However, this screening can be extremely time and labor …
development of new products. However, this screening can be extremely time and labor …
Organic superbases in recent synthetic methodology research
TR Puleo, SJ Sujansky, SE Wright… - Chemistry–A European …, 2021 - Wiley Online Library
Organic superbases are a distinct and increasingly utilized class of Brønsted base that
possess properties complementary to common inorganic bases. This Concept article …
possess properties complementary to common inorganic bases. This Concept article …
Bayesian optimization as a sustainable strategy for early-stage process development? A case study of Cu-catalyzed C–N coupling of sterically hindered pyrazines
E Braconi, E Godineau - ACS Sustainable Chemistry & …, 2023 - ACS Publications
Bayesian optimization is a powerful machine learning technique that is particularly well-
suited for optimizing chemical reactions in the early stages of process development. It can …
suited for optimizing chemical reactions in the early stages of process development. It can …
Light‐Promoted Nickel Catalysis: Etherification of Aryl Electrophiles with Alcohols Catalyzed by a NiII‐Aryl Complex
Abstract A highly effective C− O coupling reaction of (hetero) aryl electrophiles with primary
and secondary alcohols is reported. Catalyzed by a NiII‐aryl complex under long‐wave UV …
and secondary alcohols is reported. Catalyzed by a NiII‐aryl complex under long‐wave UV …