A5045413404- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Lanthanide and Transition Metal Complexes
- Magnetism in coordination complexes
- Metal complexes synthesis and properties
- Polyoxometalates: Synthesis and Applications
- Electrocatalysts for Energy Conversion
- Porphyrin and Phthalocyanine Chemistry
- Metal-Catalyzed Oxygenation Mechanisms
- Metal-Organic Frameworks: Synthesis and Applications
- Synthesis and Catalytic Reactions
- Electrochemical Analysis and Applications
- Machine Learning in Materials Science
- Computational Drug Discovery Methods
- Catalytic C–H Functionalization Methods
Inhibikase Therapeutics (United States)
2025
Centrale Marseille
2021-2022
Centre National de la Recherche Scientifique
2021-2022
Aix-Marseille Université
2021
Institut des Sciences Moléculaires de Marseille
2021
The integration of artificial intelligence (AI) and machine learning (ML) in drug design has the potential to transform small molecule discovery pharmaceutical industry, enhancing efficiency productivity process. However, manual segmented nature Design, Make, Test, Analyze (DMTA) cycle is a major obstacle any significant progress being made. synthetically tractable molecules that meet project specific criteria requires comprehensive system capable accounting simultaneously for all synthetic...
Abstract Spin-state energetics of exchange-coupled copper complexes pose a persistent challenge for applied quantum chemistry. Here, we provide comprehensive comparison all available theoretical approaches to the problem exchange coupling in two antiferromagnetically coupled bis-μ-hydroxo Cu(II) dimers. The evaluated methods include multireference based on density matrix renormalization group (DMRG), that incorporate dynamic electron correlation either perturbatively, such as N -electron...
Ni 4 O cubanes [(μ 3 -L1O)NiCl(MeOH)] (1) and -L2O)NiCl(H 2 O)] (2) (L1OH = 1- H -2-benzimidazolylmethanol, L2OH 1-methyl-2-benzimidazolylmethanol) self-assemble, providing easy access to oxygen evolution electrocatalysts.
A new class of redox-active ligands merging catechol and alloxazine structures is reported. trimetallic triangular complex formed upon complexation to nickel.
Abstract The stereoselective copper‐mediated hydroxylation of intramolecular C−H bonds from tridentate ligands is reinvestigated using DFT calculations. computational study aims at deciphering the mechanism obtained after reaction Cu(I) precursors with dioxygen, bearing either activated ( L 1 ) or non‐activated 2 bonds. Configurational analysis allows rationalization experimentally observed regio‐ and stereoselectivity. computed involves formation a side‐on peroxide species P in equilibrium...