Results 101 to 110 of about 1,676,724 (246)
Homo-lumo energy gap analysis of alkyl viologen with a positively charged aromatic ring
, 2010 In order to confirm the effects of positive charges of alkyl viologens (CnVCn, n = 3, 5, 7 and 9) with aromatic rings, the changes in the HOMO-LUMO energy gap have been studied using the cyclic-voltammetry, the UV-visible spectra, and the calculations of
H K Shin +4 more
core
Advanced Materials, EarlyView.ABSTRACT Accurately knowing the frontier orbital energies of the structurally disordered small‐molecule organic semiconductors that are used in optoelectronic devices such as organic light‐emitting diodes is required to rationally improve their performance. Here, we show that these energies can be deduced with a large accuracy from the peak energies of
Christian B. McDonald +7 more
wiley +1 more source
International Journal of Electrochemical Science, 2013 A newly synthesized 7-methyl-2-phenylimidazo[1,2-α]pyridine (MPP), was investigated as corrosion inhibitor of carbon steel in 1.0 M HCl solution using weight loss measurements, polarization and electrochemical impedance spectroscopy (EIS) methods ...
A. Anejjar +8 more
doaj +1 more source
Solvent-induced local environment effect in plasmonic catalysis. [PDF]
Nanoscale Adv, 2023 Le T, Wang B.
europepmc +1 more source
Advanced Materials, EarlyView.Specific ortho‐halogenation transforms crystalline TADF emitters into efficient organic scintillators. Fluorine reduces the effective singlet–triplet separation, while chlorine combines near‐degenerate excited states with vibrational modulation of spin–orbit coupling.
Illia E. Serdiuk +8 more
wiley +1 more source
Quantum-Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion-Scale. [PDF]
Adv Sci (Weinh)Quantum‐trained AI links molecular substructures to frontier‐orbital energetics and enables interpretable screening across nearly one billion GDB‐13 molecules. By combining fragment‐ and ring‐level insights with donor–acceptor energy alignment against ITIC, the framework narrows an immense chemical space to a small set of promising candidates and ...
Ko Y, Kim SJ, Kim KC.
europepmc +2 more sources
Unoccupied orbital energies of 1,4-benzenedithiol and the HOMO–LUMO gap [PDF]
, 2008 The energies of the temporary anion states of 1,4-benzenedithiol (BDT) are determined by electron scattering and compared with those computed by density functional theory (DFT) and Hartree–Fock (HF) methods. Using semi-empirical scalings derived from the
Burrow, Paul +2 more
core
Electrolyte Design for Fast‐Charging Lithium‐Based Batteries
Advanced Materials, EarlyView.A decade of progress in fast‐charging electrolytes for lithium batteries is reviewed. Electrolyte design strategies spanning solvents, salts, additives, and advanced systems, such as localized high‐concentration electrolytes (LHCEs), are summarized. Advanced diagnostic tools for lithium plating and interphase chemistry are discussed, with perspectives ...
Chen Liu, Zehao Cui, Arumugam Manthiram
wiley +1 more source
Interaction of NH_3 gas on α-MoO_3 nanostructures — a DFT investigation
Condensed Matter Physics, 2017 The structural stability, electronic properties and NH_3 adsorption properties of pristine, Ti, Zr and F substituted α-MoO_3 nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of
V. Nagarajan, R. Chandiramouli
doaj +1 more source
Advanced Materials, EarlyView.A hierarchical flexible ceramic nanofiber membrane integrates a La‐stabilized ZrO2 scaffold with superhydrophobic UiO‐66‐NH2/CdS heterojunctions. The gas–liquid–solid interfacial architecture sustains vapor‐selective desalination, visible‐light charge separation, and rapid H2 extraction, enabling simultaneous freshwater production and photocatalytic ...
Pengfei Lin +9 more
wiley +1 more source