Results 51 to 60 of about 149,392 (288)
, 2022 HOMO, LUMO and optimized geometry of curcumin, donepezil and rivastigmine obtained by DFT assessment.
Dweipayan Goswami (10880407) +2 more
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Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions
Advanced Functional Materials, EarlyView.DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng +7 more
wiley +1 more source
HOMO and LUMO structures of quinolone derivatives in gas and solvent (water) phase.
, 2022 HOMO and LUMO structures of quinolone derivatives in gas and solvent (water) phase.
Syeda Abida Ejaz (4816971) +9 more
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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
Advanced Functional Materials, EarlyView.A gas‐fed, zero‐gap, PEM CO2 electrolyzer is realized by incorporating PDDA+ ions onto the carbonaceous Co/N‐C electrocatalyst, with gaseous H2 and CO2 fed into the anode and cathode, respectively. Operating without an aqueous electrolyte, the system sustains a peak FECO of 65.1% at 100 mA cm−2. ABSTRACT Electrochemical carbon dioxide reduction (ECO2R)
Yuen Leong Chow +6 more
wiley +1 more source
Discover ChemistryTriphenylimidazole derivatives linked with coumarin-carboxylic acid were evaluated as sensitizers for DSSC applications through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. Coumarin-3-carboxylic acid
Idayat Sulaiman +3 more
doaj +1 more source
Journal of the Turkish Chemical Society, Section A: Chemistry, 2018 In this paper, we present a quantum chemical analysis of geometries and optoelectronic properties of a series of flavonoids and derivatives with the aim to research new molecules for applications in the fields of chemical physics and materials science ...
Rachid Kacimi +3 more
doaj +1 more source
HOMO-LUMO Maps for Fullerenes.
Acta chimica Slovenica, 2010 The HOMO-LUMO map is found to be a useful tool for classifying ?$\pi$?-electron configurations of fullerenes and identifying research questions about their adjacency spectra.
Fowler, Patrick W., Pisanski, Tomaž
openaire +2 more sources
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 +8 more
wiley +1 more source
HOMO and LUMO orbitals of the investigated complexes using the B3LYP/SDD method.
, 2021 HOMO and LUMO orbitals of the investigated complexes using the B3LYP/SDD method.
Abeer A. Sharfalddin (10652888) +3 more
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