Results 111 to 120 of about 149,322 (236)
, 2014 Design of phosphorescent hosts for deep blue emitter with suitable electronic states for high efficiency electrophosphorescent light emitting diodes is often carried out by using wet-lab techniques and trial and error.
Ong, B.K., Woon, Kai Lin, Ariffin, Azhar
core +3 more sources
The energies of the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are important determinants of molecular reactivity and stability.
Kim, Mi-hyun, Mahmoudi, Omid
core +1 more source
Descriptor‐Informed Screening of Interface‐Active Molecules for Efficient Magnesium Metal Anodes
Advanced Materials, EarlyView.A descriptor‐informed molecular screening strategy identifies 4‐bromo‐N, N‐dimethylaniline (BrNNA) as an interface‐active electrolyte component that enables fast Mg stripping/plating in Mg(TFSI)2‐based electrolytes. By simultaneously regulating Mg2+ solvation and interphase formation, the BrNNA‐containing electrolyte delivers activation‐free Mg ...
Hao Xu +16 more
wiley +1 more source
Kinetic Study of Reaction between Allyl Compounds of Mg and Ethylene: Computational Investigation [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2017 The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic ...
Elahe Rajaeian, Avat (Arman) Taherpour
doaj
A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO-LUMO, MEPs/ESPs and thermodynamic properties. [PDF]
Polym Bull (Berl), 2023 Singh JS, Khan MS, Uddin S.
europepmc +1 more source
, 2010 Fluorenones and related derivatives have been explored in many studies for the development of organic-based semiconducting materials. In such materials, the size of the bandgap and the relative energy levels of the highest-energy occupied molecular ...
Eakins, Galen L.
core
Advanced Materials Interfaces, EarlyView.A pyrenylated donor–acceptor probe exhibits environment‐dependent fluorescence governed by intramolecular charge transfer, restricted molecular motion, and supramolecular organization. Nonlinear regression accurately reconstructs fluorescence responses to viscosity, temperature, concentration, and pH, while correlated parameter maps reveal hidden ...
Harshal V. Barkale +2 more
wiley +1 more source
Tuning the HOMO–LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design
, 2017 Functionalized diamondoids show great potential as building blocks for various new optoelectronic applications. However, until now, only simple mono and double substitutions were investigated.
Jos L. Teunissen (1911856) +2 more
core +1 more source
Advanced Optical Materials, EarlyView.Donor strength governs the excited‐state character and TADF behavior of donor‐acceptor‐donor borondifluoride curcuminoid derivatives. Increasing donor strength drives a transition from charge‐transfer TADF to a zwitterionic polymethine structure with predominantly local excited‐state emission and suppressed TADF.
Anthony D'Aléo +13 more
wiley +1 more source
Driving the Emission Towards Blue by Controlling the HOMO-LUMO Energy Gap in BF2 -Functionalized 2-(Imidazo[1,5-a]pyridin-3-yl)phenols. [PDF]
Chemistry, 2021 Colombo G +4 more
europepmc +1 more source