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Data for: "Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes Conta...
All primary data files related to the publication. Procedures, recation conditions and used analytical equipment is discussed in detail in the experimental section or the... -
Data for: "Cationic Group VI Metal Imido Alkylidene N‐Heterocyclic Carbene Ni...
All primary data files related to the publication. Procedures, recation conditions and used analytical equipment is discussed in detail in the experimental section or the... -
Reduction of precious metal ions in aqueous solutions by contact-electro-cata...
Contact-Electro-Catalysis is an emerging catalytic principle that takes advantage of exchanges of electrons occurring through contact electrification events at solid-liquid... -
Engineering frustrated lewis pair active sites in porous organic scaffolds f...
Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes.... -
Engineering frustrated lewis pair active sites in porous organic scaffolds f...
Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes.... -
Engineering frustrated lewis pair active sites in porous organic scaffolds f...
Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes.... -
A genetic optimization strategy with generality in asymmetric organocatalysis...
A catalyst possessing a broad substrate scope, in terms of both turnover and enantioselectivity, is sometimes called "general". Despite their great utility in asymmetric... -
A genetic optimization strategy with generality in asymmetric organocatalysis...
A catalyst possessing a broad substrate scope, in terms of both turnover and enantioselectivity, is sometimes called "general". Despite their great utility in asymmetric... -
Computational Design of Transition Metal Catalysts for Hydrodefluorination of...
The C-F activation is one of the important processes in chemical synthesis. Here, we studied the hydrodefluorination of PhCF3 with SiMe2Ph-H catalyzed by Ni(0) complexes. The... -
Simulating solvation and acidity in complex mixtures with first-principles ac...
Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate... -
Simulating solvation and acidity in complex mixtures with first-principles ac...
Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate... -
Simulating solvation and acidity in complex mixtures with first-principles ac...
Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate... -
Simulating solvation and acidity in complex mixtures with first-principles ac...
Set of inputs to perform the calculations reported in the paper. The i-pi input enables to perform molecular dynamics / metadynamics / REMD / PIMD simulations, with adequate... -
OSCAR: An extensive repository of chemically and functionally diverse organoc...
We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD)... -
OSCAR: An extensive repository of chemically and functionally diverse organoc...
We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD)... -
Reaction-agnostic featurization of bidentate ligands for Bayesian ridge regre...
Chiral ligands are important components in asymmetric homogeneous catalysis, but their synthesis and screening can be both time-consuming and resource-intensive. Data-driven... -
Metal-organic frameworks as kinetic modulators for branched selectivity in hy...
Finding heterogeneous catalysts that are superior to homogeneous ones for selective organic transformation is a major challenge in catalysis. Here we show how micropores in... -
Reaction-agnostic featurization of bidentate ligands for Bayesian ridge regre...
Chiral ligands are important components in asymmetric homogeneous catalysis, but their synthesis and screening can be both time-consuming and resource-intensive. Data-driven... -
Reaction-based machine learning representations for predicting the enantiosel...
Hundreds of catalytic methods are developed each year to meet the demand for high-purity chiral compounds. The computational design of enantioselective organocatalysts remains a... -
What do we talk about, when we talk about single-crystal termination-dependen...
We mine from the literature experimental data on the CO<sub>2</sub> electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy...
