Navigating through the maze of homogeneous catalyst design with machine learning
The ability to forge difficult chemical bonds through catalysis has transformed society on all
fronts, from feeding the ever-growing population to increasing life expectancies through the …
fronts, from feeding the ever-growing population to increasing life expectancies through the …
Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex
Homogeneous catalysis using transition metal complexes is ubiquitously used for organic
synthesis, as well as technologically relevant in applications such as water splitting and CO2 …
synthesis, as well as technologically relevant in applications such as water splitting and CO2 …
Experimental and computational aspects of molecular frustrated Lewis pairs for CO 2 hydrogenation: en route for heterogeneous systems?
RK Riddhi, F Penas-Hidalgo, H Chen… - Chemical Society …, 2024 - pubs.rsc.org
Catalysis plays a crucial role in advancing sustainability. The unique reactivity of frustrated
Lewis pairs (FLPs) is driving an ever-growing interest in the transition metal-free …
Lewis pairs (FLPs) is driving an ever-growing interest in the transition metal-free …
An induced-fit model for asymmetric organocatalytic reactions: a case study of the activation of olefins via chiral Brønsted acid catalysts
We elucidate the stereo-controlling factors of the asymmetric intramolecular
hydroalkoxylation of terminal olefins catalyzed by bulky Brønsted acids [Science2018, 359 …
hydroalkoxylation of terminal olefins catalyzed by bulky Brønsted acids [Science2018, 359 …
Many-body expansion based machine learning models for octahedral transition metal complexes
Graph-based machine learning (ML) models for material properties show great potential to
accelerate virtual high-throughput screening of large chemical spaces. However, in their …
accelerate virtual high-throughput screening of large chemical spaces. However, in their …
Identification of bioactive compounds of Zanthoxylum armatum as potential inhibitor of pyruvate kinase M2 (PKM2): Computational and virtual screening approaches
Abstract PKM2 (Pyruvate kinase M2) is the isoform of pyruvate kinase which is known to
catalyse the last step of glycolysis that is responsible for energy production. This specific …
catalyse the last step of glycolysis that is responsible for energy production. This specific …