Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition. [PDF]
J Chem Theory Comput, 2023 Kimber P, Plasser F.
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Role of the Recombination Zone in Organic Light‐Emitting Devices
Advanced Materials, EarlyView.This review summarizes the critical role of the recombination zone in organic light‐emitting diodes (OLEDs). We highlight that broadening the recombination zone in OLEDs based on emissive layers with balanced charge transport and high photoluminescence quantum yields provides a promising route toward achieving both long operational lifetime and high ...
Yungui Li, Karl Leo
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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
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Hybrid Liquid Metal Cathode Enables High‐Performance Intrinsically Stretchable OLEDs
Advanced Materials, EarlyView.We report a hybrid liquid metal (Hyb‐LM) cathode engineered via selective rupture of liquid metal particles (LMPs), forming a bilayer architecture with a surface liquid metal (LM) layer and underlying LMP layer, which has benefits of both LM and LMPs.
Wonbeom Lee +9 more
wiley +1 more source
2D MOF with Intrinsic Porosity for Colorimetric Volatile Organic Compounds (VOCs) Detection
Advanced Materials, EarlyView.An uncommon 2D MOF with intrinsic in‐plane porosity that can be mechanically exfoliated undergoes a distinct and reversible colour change upon exposure to various volatile organic compounds. ABSTRACT In this work, we report an uncommon 2D metal–organic framework (MOF) with intrinsic in‐plane porosity that undergoes a distinct and reversible colour ...
Sergio R. Gamarra +4 more
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Single‐Chromophore Homojunction Organic Solar Cells: A Path to Simplicity and Efficiency
Advanced Materials, EarlyView.This perspective discusses how the intrinsic optoelectronic properties of organic semiconductors, their molecular packing in the solid‐state, and internal energetic gradients within a device can enable free‐charge carrier generation in homojunction organic solar cells.
Shaun McAnally +2 more
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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.
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Advanced Materials, EarlyView.This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
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
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