Results 41 to 50 of about 363,660 (280)
Organic Materials of Tomorrow: Horizons of Artificial Intelligence
Advanced Materials, EarlyView.This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena +3 more
wiley +1 more source
Bulletin of the Chemical Society of Ethiopia, 2015 Some azomethines including substituted benzylidene-4-chlorobenzenamines (E-imines) have been synthesized by fly-ash: PTS catalyzed microwave assisted condensation of 4-chloroaniline and substituted benzaldehydes under solvent-free conditions.
R. Suresh +13 more
doaj +1 more source
Structure-reactivity correlation for the kinetics of the reaction of substituted 4-phenyl-1,4-dihydropyridines formation [PDF]
Journal of the Serbian Chemical Society, 2013 Quantitative structure-reactivity correlations for the kinetics of the Hantzsch's synthesis of substituted 4-phenyl-1,4-dihydropyridines in the reaction between ethyl m- and p-substituted benzylidene acetoacetate and enamine has been studied ...
Urošević Jovica V. +4 more
doaj +1 more source
Adaptive Supramolecular Interactions Govern Redox‐Active Molecules in Aqueous Redox Flow Batteries
Advanced Materials, EarlyView.Adaptive supramolecular interactions overcome the solubility‐stability trade‐off in aqueous redox flow batteries. Hydrophobic anions disrupt intrinsic π–π stacking to enable high solubility, while redox‐state‐dependent spin pairing and cation coordination dynamically stabilize reactive intermediates during operation.
Vikram Singh +12 more
wiley +1 more source
Substituent effects on ionization constants as a predictive tool of coordinating ability
, 2016 The ionization equilibria of a set of ortho, meta, and para substituted benzoic acids have been studied by spectrophotometric and potentiometric methods.
CRISPONI, GUIDO +10 more
core +1 more source
Rigid Boron‐Fused Frameworks for Efficient Near‐Infrared Emission and Optical Gain Beyond 900 nm
Advanced Optical Materials, EarlyView.Multiple‐resonance (MR)‐derived boron‐fused frameworks were integrated into narrow‐gap, long‐range charge‐transfer emitters to reduce structural relaxation and electron‐vibrational coupling. This strategy significantly decreases nonradiative losses, leading to improved near‐infrared (NIR) luminescence efficiency and low‐threshold amplified spontaneous ...
Masashi Mamada +6 more
wiley +1 more source
CHIMIA, 1987 Rate constants for solvolysis of tertiary chlorides and p-nitrobenzoates are compared and converted to Bentley’s unified reactivity scale. For the majority of structures consistent behavior is observed. Deviations are interpreted in terms of F-strain dr,
Paul Müller, Jacky Blanc, Jiri Mareda
doaj +1 more source
An Efficient Computational Approach for the Evaluation of Substituent Constants
, 2016 Density functional theory computations at the B3LYP/6-311+G(2d,2p) and BPW91/6-311G(d,p) levels were carried out for a series of 15 monosubstituted benzene derivatives to study dependencies between electronic structure parameters and experimental ...
Boris Galabov (1771522) +2 more
core +1 more source
Advanced Science, EarlyView.Fluorescent BODIPY‐conjugated thiosemicarbazone ligands and their Ga(III), In(III), and Fe(III) complexes, inspired by Triapine, are developed as theranostic agents. Multiphoton FLIM and confocal microscopy in cancer cells and zebrafish reveal real‐time uptake, mitochondrial localisation, and whilst spectroscopic assays indicated preserved complex ...
Megan J. Green +15 more
wiley +1 more source
Hydrogen bond structural group constants
, 2001 The ability of functional groups to act as hydrogen bond acids and bases can be obtained from either equilibrium constants for 1:1 hydrogen bonding or overall hydrogen bond constants.
Abraham, Michael H. +3 more
core +1 more source