Results 81 to 90 of about 115,198 (295)
Frontiers in Marine Science, 2014 Here, we present a novel model to predict the toxicity and bioavailability of polychlorinated biphenyls (PCBs) as model compounds based on a first principles approach targeting basic electronic characteristics. The predictive model is based on an initio
Jay eForrest +7 more
doaj +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
wiley +1 more source
Thermal and photochemical reactions of dihydrodiazines [PDF]
, 1979 This thesis describes the results of an investigation into the thermal and photochemical reactivity of dihydrodiazines.In order to prepare the title compounds the diazines and some phenyldiazines are treated with phenyllithium in ether, yielding adducts ...
Stoel, R.E., van der +1 more
core
HOMO and LUMO for raltegravir (12) and for the most (2) and least active (37) molecules. [PDF]
, 2014 HOMO and LUMO for raltegravir (12) and for the most (2) and least active (37) molecules.
Luciana L. de Carvalho (507386) +5 more
core +1 more source
Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties
International Journal of Secondary Metabolite, 2019 Theobromine exists in cocoa, which has an antioxidant ingredient. It is also affect our nervous system. For this reason, it’s very important to know the properties of the theobromine.
Aslı Öztürk Kiraz
doaj +1 more source
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
wiley +1 more source
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
Evaluation of various density functionals for predicting the electrophosphorescent host HOMO, LUMO and triplet energies [PDF]
, 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 +1 more source
Transparent Perovskite Light‐Emitting Diodes with Conductive Oxide Top Electrodes
Advanced Materials, EarlyView.Transparent perovskite light‐emitting diodes (TrPeLEDs) enable simultaneous display and transparency, expanding application possibilities. Using a metal oxide buffer layer and pulsed laser deposition, TrPeLEDs with diverse compositions and architectures are demonstrated.
Michele Forzatti +11 more
wiley +1 more source
Substituent and Conjugation Effects on the Homo-Lumo Bandgaps of 9-Fluorenones, 9-Fluorenylidenes, and Related Derivatives [PDF]
, 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