Results 51 to 60 of about 51,702 (181)
Advanced Synthesis &Catalysis, Volume 368, Issue 9, 5 May 2026.Recent advancements in bio‐inspired Mn‐catalyzed directed oxidations of carboxylic acids have provided promising pathways for the synthesis of a wide variety of chiral γ‐lactones. In our current study, however, we have established a catalytic route using 0.25 mol% of electron‐rich Mn‐catalyst Mn(dMMbpbp) that redirects the lactonization reaction to the
Angshuk Saha +3 more
wiley +1 more source
Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift
Magnetochemistry, 2023 In the present study, we benchmark computational protocols for predicting Co-59 NMR chemical shift. Quantum mechanical calculations based on density functional theory were used, in conjunction with our NMR-DKH basis sets for all atoms, including Co ...
Matheus G. R. Gomes +4 more
doaj +1 more source
ChemBang: Expanding the Chemical Space Around Small Molecules
Molecular Informatics, Volume 45, Issue 5, May 2026.Schematic diagram of the underlying concepts behind ChemBang and the molecular generation process from a seed molecular structure by applying the three main categories of chemical transformations, namely, interchange of small substituents, replacement of ring systems, and scaffold enlargement by additional ring systems.
Diana Montes‐Grajales +3 more
wiley +1 more source
ChemistryEuropeHerein, we describe the trifluoro‐ and difluoroethoxylation of C(sp2)‐H bonds using nickel(II) complexes incorporating a model macrocyclic arene substrate.
Lorena Capdevila +5 more
doaj +1 more source
Diffusion of single dye molecules in hydrated TiO 2 mesoporous films [PDF]
, 2018 Mesoporous oxide films are attractive frameworks in technological areas such as catalysis, sensing, environmental protection, and photovoltaics. Herein, we used fluorescence correlation spectroscopy to explore how the pore dimensions of hydrated TiO2 ...
Angelome, Paula Cecilia +8 more
core +1 more source
ChemMedChem, Volume 21, Issue 8, 28 April 2026.Discovery of imatinib–triazolopyrimidine hybrids with selective cytotoxicity and a mechanism distinct from classical BCR‐ABL1 inhibition. This bioisosteric strategy introduces a novel compounds, paving the way for innovative antileukemic therapies with differentiated profiles.
Stefany Castro Bazan Moura +10 more
wiley +1 more source
Minimum conditions for accurate modeling of urea production via co-electrolysis
Communications Chemistry, 2023 Co-electrolysis of carbon oxides and nitrogen oxides promise to simultaneously help restore the balance of the C and N cycles while producing valuable chemicals such as urea.
Ricardo Urrego-Ortiz +5 more
doaj +1 more source
Revista de Química, 2023 El diseño de medicamentos se ha beneficiado significativamente de los avances en la química computacional y las redes neuronales. En este artículo, exploramos el papel fundamental que desempeñan técnicas de la química computacional como la Teoría del ...
Jesus Valdiviezo
doaj +1 more source
Diseño computacional de catalizadores biológicos [PDF]
, 2011 Enzymes are a source of inspiration for the design of new and powerful industrial catalysts able to work, in principle, in mild conditions of pressure, temperature and solvents.
Andres, Juan +7 more
core +1 more source
Journal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.Aromaticity of a ring by itself does not explain the binding energies of alkali and alkaline earth metal cations with nanographenes, but when combined with the Fukui function, it does. ABSTRACT Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad ...
Omkar Charapale +3 more
wiley +1 more source