Publications associées à Siloxide tripodal ligands as a scaffold for stabilizing lanthanides in the +4 oxidation state

Publications associées (7)

Machine learning Hubbard parameters with equivariant neural networks

Nicola Marzari, Iurii Timrov, Martin Uhrin, Luca Binci, Austin Jacob Zadoks

Density-functional theory with extended Hubbard functionals (DFT + U + V) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to ...

NATURE PORTFOLIO2025

Systematic Synthesis of Chiral CAACs with Three Independent Stereogenic Centers for Enantioselective Copper-Catalyzed Conjugate Borylation of Michael Acceptors

Nicolai Cramer, Adrien Jules Louis Madron Du Vigné

Chiral cyclic alkyl amino carbenes (CAACs), an intriguing subclass of N-heterocyclic carbenes, hold promising potential in asymmetric catalysis. Yet, synthetic hurdles and a lack of understanding of dominant selectivity-inducing design elements prevent the ...

American Chemical Society (ACS)2025

Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity

Jérôme Waser, Anne-Clémence Corminboeuf, Matthew Wodrich, Rubén Laplaza Solanas, Alexandre Alain Schöpfer

Chiral ligands are important components in asymmetric homogeneous catalysis, but their synthesis and screening can be both time-consuming and resource-intensive. Data-driven approaches, in contrast to screening procedures based on intuition, have the poten ...

Amer Chemical Soc2024

O2-permeable membrane reactor for continuous oxidative depolymerization of lignin

Jeremy Luterbacher, Jean Thierry C Behaghel de Bueren

Depolymerization of lignin into aromatic monomers is one of the highest priority targets for valorization of lignin obtained from biomass pretreatment. Oxidative lignin depolymerization proceeds rapidly under alkaline conditions at elevated temperature wit ...

2024

Photoelectrochemical CO2 Reduction at a Direct CuInGaS2/Electrolyte Junction

Michael Graetzel, Kevin Sivula, Jun Ho Yum, Nestor Guijarro Carratala, Dan Ren, Yongpeng Liu, Meng Xia, Simon Nussbaum

Photoelectrochemical (PEC) CO2 reduction has received considerable attention given the inherent sustainability and simplicity of directly converting solar energy into carbonbased chemical fuels. However, complex photocathode architectures with protecting l ...

AMER CHEMICAL SOC2023

pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4−Water Interface from the Band Alignment

Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor

We align the band edges of BiVO4 at the interface with liquid water by combining advanced electronic-structure calculations, molecular dynamics simulations, and a computational hydrogen electrode. After accounting for spin–orbit coupling and thermal and nu ...

2018

Oxygen storage in O2/Pt/YSZ cell

György Foti, Cyril Falgairette

2009