Results 121 to 130 of about 149,392 (288)
Radiative Thermal Management for Extreme Environments: Mechanisms and Design Strategies
Advanced Materials, EarlyView.In this review, we discuss the fundamental mechanisms of radiative cooling and solar heating, material and structural design strategies, hybrid approaches integrating additional heat transfer pathways, and durability‐oriented designs addressing environmental stresses.
Hyung Rae Kim +5 more
wiley +1 more source
Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules. [PDF]
J Cheminform, 2022 Choi JY +4 more
europepmc +1 more source
Advanced Materials, EarlyView.Ionic cocrystal‐programmed ionic organization establishes a general strategy for electrostatic programming in polymeric photocatalysts. ABSTRACT Controlling the spatial organization of ions in polymeric photocatalysts remains a fundamental challenge for optimizing charge transport and catalytic selectivity in solar‐driven hydrogen peroxide (H2O2 ...
Anna Lo Presti +6 more
wiley +1 more source
, 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