Results 51 to 60 of about 1,676,724 (246)

High‐Efficiency Deep Blue Single‐Gaussian Europium(II) Emitters and Their Emitter‐Host Interactions

Advanced Functional Materials, EarlyView.
Crown‐ether ligands and carborate anions enable vacuum‐processable Eu(II) emitters with efficient single‐Gaussian deep‐blue luminescence. Combined photophysical and computational analyses reveal that excited‐electron confinement and steric shielding of the europium center jointly govern compatibility with OLED host materials, establishing molecular ...
Mahmoud Soleimani, Paulius Imbrasas, Jan‐Michael Mewes, Felix Kaden, Stephanie Anna Buchholtz, Karl Leo, Sebastian Schellhammer, Carsten Rothe, Sebastian Reineke   +8 more
wiley   +1 more source

The first tetrathiafulvalene-sigma-polynitrofluorene diads: Low HOMO-LUMO gap, amphoteric redox behavior, and charge transfer properties

, 2001
[GRAPHICS] The synthesis, solution redox behavior, EPR, and intramolecular charge transfer properties of novel donor- acceptor diads of TTF-sigma -A type (TTF = substituted tetrathiafulvalene, sigma = saturated spacer, A = polynitrofluorene acceptor) are
McInnes, E.J.L., Bryce, M.R., Perepichka, D.F., Zhao, J.P.   +3 more
core   +6 more sources

The Comparison of Primary, Secondary and Tertiary Amine Ligands on Palladium (II) Complex Ion on Thermo-Physical, Chemical Reactivity, and Biological Properties: A DFT Study

Cumhuriyet Science Journal, 2019
The Palladium is consideredas the catalyst for coupling reaction and useful metal in industry. Thethermo-physical, chemical reactivity and biological interaction are consideredthe most expected parameters for use in any area of the chemical industry ...
Md. Nuruzzaman Sarker, Sunanda Paul, Mohammad Jahidul Islam, Ajoy Kumer   +3 more
doaj   +1 more source

Designing Vanadium‐Based Oxide Electrocatalysts for Water Splitting: Experimental and Mechanistic Insights with Machine Learning

Advanced Functional Materials, EarlyView.
This review establishes structure‐property‐mechanism relationships across six modification strategies for V‐based oxide water‐splitting electrocatalysts: lattice engineering, heteroatom doping, interface engineering, carbon‐based hybridization, morphology engineering, and surface reconstruction and pre‐catalyst design, where dissolution is reframed as ...
Youness El Issmaeli, Amina Lahrichi, Hoje Chun, Rafael Gómez‐Bombarelli, Bruno G. Pollet   +4 more
wiley   +1 more source

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C₂₈ (TM = Sc⁻, Y⁻, La⁻, Ti, Zr, Hf, V⁺, Nb⁺, Ta⁺)

Inorganics
We performed quantum chemical calculations on the geometries, electronic structures, bonding properties, and stability strategy of endohedral metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+). Our calculations revealed that there are
Dong Liu, Yuan Shui, Tao Yang
doaj   +1 more source

Gold-Caged Metal Clusters with Large HOMO−LUMO Gap and High Electron Affinity

, 2016
We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO−LUMO gap larger than the well-known tetrahedral cluster Au20the 3D metal cluster with a very large ...
Xiao Cheng Zeng (1273674), Satya Bulusu (1280157), Yi Gao (112914)   +2 more
core   +1 more source

Oligoethylene Glycol Side‐Chain Engineering of Y6‐Derived Nonfullerene Acceptors for Thermally Induced Spontaneous Pseudo‐Planar Heterojunction Organic Photodetectors

Advanced Functional Materials, EarlyView.
OEG‐functionalized Y6‐derived acceptors induce thermally driven vertical phase separation, enabling pseudo‐planar heterojunction organic photodetectors. The resulting PM6:YTEG‐4F and PM6:YTEG‐4Cl organic photodetectors suppress dark current density by approximately 260‐fold and 210‐fold, respectively, while maintaining efficient photoresponse ...
Se Jeong Park, Sang Young Jeong, Yunji Eom, Yelim Kang, Yeonsu Choi, Seunghyun Rhee, Bo Ram Lee, Bong Joo Kang, Nam Joong Jeon, Jae Won Shim, Han Young Woo, Seo‐Jin Ko   +11 more
wiley   +1 more source

Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (b) electron withdrawing substituents, together with the LUMO-HOMO gap at DFT/B3PW91/6-311++G (d,p) level of theory.

, 2014
Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (b) electron withdrawing substituents, together with the LUMO-HOMO gap at DFT/B3PW91/6-311++G (d,p) level of theory.
Altaf Hussain Pandith (625477), Nasarul Islam (625476)   +1 more
core   +1 more source

Electron‐Deficient Linkers Enhance H2O2 Electrosynthesis in Covalent Organic Frameworks

Advanced Functional Materials, EarlyView.
Linker π‐conjugation modulates the electronic state of the Ni–N4 centers and their interaction with the key *OOH intermediate while preserving the primary coordination motif. NiPc‐PTDA delivers an H2O2 selectivity of 92% and a production rate of 34.8 mol gcat−1 h−1, highlighting linker electronic properties as a molecular design parameter for NiPc ...
Houting Xie, Rui Guo, Zhen Liu, Yang Hu, Laichun Zhao, Omid Mazaheri, Bufeng Zhang, Shuaijun Pan   +7 more
wiley   +1 more source

(E)-1-(Benzo[d][1,3]dioxol-5-yl)-3-([2,2′-bithiophen]-5-yl)prop-2-en-1-one: crystal structure, UV–Vis analysis and theoretical studies of a new π-conjugated chalcone

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C18H12O3S2, synthesized by the Claisen–Schmidt condensation method, the essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethylenic bridge.
Ainizatul Husna Anizaim, Muhamad Fikri Zaini, Muhammad Adlan Laruna, Ibrahim Abdul Razak, Suhana Arshad   +4 more
doaj   +1 more source