Results 101 to 110 of about 1,180,755 (291)
Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes
Journal of the Turkish Chemical Society, Section A: Chemistry, 2017 In this study, azo dyes containing an imine group were synthesised by coupling p-hydroxybenzylidene aniline with the diazonium salts of p-toluidine, 4-aminophenol, aniline, p-chloroaniline, p-fluoroaniline, and p-nitroaniline.
Sevil Özkınalı +2 more
doaj +1 more source
Advanced Functional Materials, EarlyView.This perspective presents recent advances in electrocatalytic nitrate reduction, focusing on reaction mechanisms, catalyst design, and electrolyzer configurations. Key challenges in selectivity, stability, and practical wastewater treatment are highlighted, while future directions for advancing sustainable ammonia synthesis and nitrate remediation are ...
Xintong Li +9 more
wiley +1 more source
Raw density functional theory calculations (Turbomole) of monomeric and dimeric species.
openaire +1 more source
Exchange‐Coupled Two‐Dimensional MOFs
Advanced Functional Materials, EarlyView.Graphene mediates ferromagnetic coupling between two‐dimensional metal‐organic frameworks and cobalt. Fe‐tetracyanobenzene develops a remanent magnetic response whose orientation follows the cobalt magnetization direction and persists up to room temperature, whereas Ni‐TCNB remains only field‐polarized.
Iulia Cojocariu +5 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Ultra‐narrow green multi‐resonance thermally activated delayed fluorescence emitters have been developed by linear π‐extension strategy using tetracyclic naphtho[2,3‐b]benzofuran unit. The resulting phosphorescence‐sensitized OLEDs achieve a maximum external quantum efficiency of 37.7% in the bottom‐emitting architecture, while the complementary top ...
Eo Jin Jeon +7 more
wiley +1 more source
Supercell Band Calculations and Correlation for High-𝑇𝐶 Copper Oxide Superconductors
Advances in Condensed Matter Physics, 2010 First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-𝑇𝐶 copper oxides.
T. Jarlborg
doaj +1 more source
Polypyridyl transition metal complexes with application in water oxidation catalysis and dye-sensitised solar cells [PDF]
, 2012 This thesis contains complementary synthetic and computational studies of transition metal complexes with polypyridyl ligands for use either as water oxidation catalysts or for application in dye-sensitised solar cells (DSSCs).
Rudd, Jennifer A.
core +1 more source
Donor‐Engineered Chiral Indium–Salen Complexes for Tunable Circularly Polarized Luminescence
Advanced Functional Materials, EarlyView.Chiral indium–salen complexes bearing electronically and structurally diverse donor substituents are presented as modular main‐group luminophores exhibiting tunable blue‐to‐green circularly polarized luminescence. Donor engineering systematically controls frontier‐orbital distribution, intraligand charge transfer, and excited‐state relaxation ...
Haein Kim +14 more
wiley +1 more source
The Stability Prediction and Epitaxial Growth of Boron Nitride Nanodots on Different Substrates
MoleculesBoron nitride (BN) is a wide-bandgap material for various applications in modern nanotechnologies. In the technology of material science, computational calculations are prerequisites for experimental works, enabling precise property prediction and ...
Muhamad Jalu Purnomo +4 more
doaj +1 more source
Advanced Functional Materials, EarlyView.2,2,2‐trifluoroethanamide‐mediated coordination regulation reconstructs the local Li+ environment in PVDF‐HFP polymer electrolytes by weakening residual DMF‐dominated coordination and promoting TFSI−‐involved anion‐rich solvation. This strategy facilitates Li+ migration and interfacial desolvation, promotes the formation of a thin inorganic‐rich SEI ...
Xiangsong Jiang +17 more
wiley +1 more source