Results 31 to 40 of about 650 (110)
Metal‐Free Ligand‐Centered Radical Scavenging in Pyridine‐Modified Tetraaza Macrocycles
European Journal of Organic Chemistry, Volume 29, Issue 34, 11 September 2026.Ligand‐centered hydrogen‐atom transfer in pyridinophane macrocycles generates delocalized radicals, with Py2N2 enabling cooperative captodative stabilization and enhanced DPPH• quenching. Pyridine‐modified tetraaza macrocycles are widely studied as ligand platforms for metal coordination, yet their intrinsic redox and radical reactivity in the absence ...
Christina Mantsorov +9 more
wiley +1 more source
Machine Learning for Synthetic Organic Chemistry: Methods, Applications, and Best Practices
Angewandte Chemie Novit, Volume 2, Issue 3, September 2026.Artificial intelligence (AI) and machine learning (ML) are increasingly reshaping experimental chemistry. This review maps the challenges of synthetic organic chemistry to modern digital tools that can help address them. While focusing on the practical application of ML tools in real‐world laboratory settings, we outline prerequisites, emerging ...
Niklas Hölter +3 more
wiley +1 more source
Angewandte Chemie Novit, Volume 2, Issue 3, September 2026.Quantitative predictions of reactivity in water remain challenging due to the multiparameter nature arising from acid‐base catalysis. We have established a high‐throughput kinetic workflow used to measure 6889 rate constants of a model carbonyl addition reaction.
Stefan Kuffer, Robert J. Mayer
wiley +1 more source
Angewandte Chemie, Volume 136, Issue 48, November 25, 2024.We explore the difference between enantiomeric excess (ee) and relative Gibbs free activation energies (ΔΔG≠) as modeling targets in asymmetric catalysis. Through data analysis and application of modern machine learning methods, we unveil the strengths and limitations of each approach.
Marcel Ruth +2 more
wiley +2 more sources
Substituent Effects on Cyanine Dyes Vary with Position and Chain Length
Advanced Optical Materials, Volume 14, Issue 19, 22 May 2026.In cyanines, substituent effects vary as a function of substituent position and cyanine length. Electron‐donating‐ and ‐withdrawing groups at meso‐ and α‐positions of 4n+1/4n−1 long cyanines (n = 1, 2, 3…) cause opposing, hypsochromic and bathochromic shifts of the 1st UV–vis absorption bands.
David Dunlop +2 more
wiley +1 more source
ChemPhysChem, Volume 27, Issue 7, 14 April 2026.The development of effective strategies for the detoxification of organophosphorus (OP) nerve agents has evolved from the early mechanistic studies of François Terrier and collaborators, who first elucidated the exceptional nucleophilicity of α‐effect species such as oximes and hydroxamates, to the modern design of supramolecular and material‐based ...
Pedro Rodríguez‐Dafonte
wiley +1 more source
Aquaculture Research, Volume 2026, Issue 1, 2026.The organoleptic quality of aquaculture products is often diminished by off‐flavours described as ‘earthy’ or ‘mouldy’, typically associated with the odour compound geosmin. While compartmental bioconcentration models for geosmin exist, a physiologically based toxicokinetic (PBTK) multi‐compartment model that maps its organ‐specific distribution has ...
Matteo Egiddi +3 more
wiley +1 more source
Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides
Asian Journal of Organic Chemistry, Volume 14, Issue 4, April 2025.This study uses machine learning and Density Functional Theory to predict activation energy barriers for cis‐trans isomerization in twisted amides. Neural network models achieved high accuracy (R2>0.9), revealing that steric and electronic factors influence the unique reactivities of N‐Ts and N‐Boc amides, aiding catalytic system design.
Michele Tomasini +2 more
wiley +1 more source
Biochar Adsorption: A Green Approach to PFAS Contaminant Removal
CleanMat, Volume 1, Issue 1, Page 52-77, 26 December 2024.The present work emphasizes the synthesis, and modification of biochar based adsorbents for PFAS removal, encompassing various health hazards and toxicity of PFAS to the ecosystem, chemical destruction mechanisms for PFAS removal, machine learning studies for predicting PFAS removal using biochar adsorbents, along with adsorption kinetics, isotherms ...
Darshana Chavan +3 more
wiley +1 more source
LFER and 3D-QSAR Analysis of Febrifugine Derivatives against Plasmodium falciparum FCR-3 Strain
, 2023 Nur Aina +2 more
openaire +1 more source