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 …
ROBERT: bridging the gap between machine learning and chemistry
Beyond addressing technological demands, the integration of machine learning (ML) into
human societies has also promoted sustainability through the adoption of digitalized …
human societies has also promoted sustainability through the adoption of digitalized …
Tuning the steric hindrance of alkylamines: a predictive model of steric editing of planar amines
Amines are one of the most prevalent functional groups in chemistry. Perhaps even more
importantly, amines represent one of the most ubiquitous moieties within the realm of …
importantly, amines represent one of the most ubiquitous moieties within the realm of …
Computational methods for asymmetric catalysis
Impressive progress in computational asymmetric catalysis has been made in the past
twenty years owing to advancements in algorithm and method development for predicting …
twenty years owing to advancements in algorithm and method development for predicting …
Electrochemical modification of polypeptides at selenocysteine
Mild strategies for the selective modification of peptides and proteins are in demand for
applications in therapeutic peptide and protein discovery, and in the study of fundamental …
applications in therapeutic peptide and protein discovery, and in the study of fundamental …
Dynamic vertical triplet energies: Understanding and predicting triplet energy transfer
A computational approach for modeling and predicting triplet energy sensitization of organic
molecules is described, which involves sampling the instantaneous, vertical energy gaps …
molecules is described, which involves sampling the instantaneous, vertical energy gaps …
Tricyclononenes and tricyclononadienes as efficient monomers for controlled ROMP: understanding structure–propagation rate relationships and enabling facile post …
LJ Kilgallon, TP McFadden, MS Sigman… - Chemical Science, 2024 - pubs.rsc.org
Grubbs 3rd-generation (G3) pre-catalyst-initiated ring-opening metathesis polymerization
(ROMP) remains an indispensable tool in the polymer chemist's toolbox. Tricyclononenes …
(ROMP) remains an indispensable tool in the polymer chemist's toolbox. Tricyclononenes …
Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States
The prediction of reaction selectivity is a challenging task for computational chemistry, not
only because many molecules adopt multiple conformations but also due to the exponential …
only because many molecules adopt multiple conformations but also due to the exponential …
PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics
PyDFT-QMMM is a Python-based package for performing hybrid quantum
mechanics/molecular mechanics (QM/MM) simulations at the density functional level of …
mechanics/molecular mechanics (QM/MM) simulations at the density functional level of …
Applying statistical modeling strategies to sparse datasets in synthetic chemistry
The application of statistical modeling in organic chemistry is emerging as a standard
practice for probing structure-activity relationships and as a predictive tool for many …
practice for probing structure-activity relationships and as a predictive tool for many …