Results 71 to 80 of about 149,322 (236)

Substituent Effects in Pentacenes: Gaining Control over HOMO−LUMO Gaps and Photooxidative Resistances

, 2008
A combined experimental and computational study of a series of substituted pentacenes including halogenated, phenylated, silylethynylated and thiolated derivatives is presented.
Kopreski, RP, Selvarasah, S, McGruer, NE, Dokmeci, MR, Pramanik, C, Miller, GP, Kaur, Irvinder, Jia, WL   +7 more
core   +1 more source

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
wiley   +1 more source

Ring and Linear Structures of CdTe Clusters

Quantum Reports
We report the results of an ab initio study of the linear and ring structures of cadmium telluride clusters [CdTe]n (CdnTen) n ≤ 10 within the generalized gradient approximation (GGA) and Purdue–Burke–Ernzerhof (PBE) parameterization with Hubbard ...
Andrii Kashuba, Ihor Semkiv, Myron Rudysh, Hryhorii Ilchuk, Pavlo Shchepanskyi   +4 more
doaj   +1 more source

Kinetic Study of Reactions between Nitrile Oxides with Simple Cycloalkynes with DFT Method [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2019
In this study, reactions of the simple cycloalkynes with substituted Nitrile Oxides, by DFT method will be discussed. The investigation of the structural properties, theoretical thermodynamic and kinetic data, i.e., the activation free energies(DG*), the
Elahe Rajaeian
doaj  

Substituent Effects in Pentacenes: Gaining Control over HOMO−LUMO Gaps and Photooxidative Resistances

, 2016
A combined experimental and computational study of a series of substituted pentacenes including halogenated, phenylated, silylethynylated and thiolated derivatives is presented.
Chandrani Pramanik (1717537), Wenling Jia (2405389), Irvinder Kaur (2321668), Glen P. Miller (1717516), Selvapraba Selvarasah (2099812), Mehmet R. Dokmeci (1332054), Ryan P. Kopreski (2117623), Nicol E. McGruer (1717531)   +7 more
core   +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, Paul L. Burn, Paul E. Shaw   +2 more
wiley   +1 more source

Differences in crystal structure geometries affect HOMO–LUMO gap values of nitroaromatic molecules

The influence of small geometrical variations on the HOMO–LUMO gap values of selected nitroaromatic high-energy molecules was investigated. Molecular geometries were extracted from the Cambridge Structural Database and used for quantum-chemical ...
Veljković, Dušan, Medaković, Vesna B., Veljković, Ivana   +2 more
core   +3 more sources

HOMO–LUMO Gaps of Homogeneous Polycyclic Aromatic Hydrocarbon Clusters

, 2019
Recent UV–visible absorption spectral analyses of a series of flame-formed carbon nanoparticles show that these particles exhibit behaviors that can be closely described by the quantum confinement effect (Liu, C.; et al. Proc. Natl. Acad. Sci. 2019, 116,
Dongping Chen (308711), Hai Wang (310051)   +1 more
core   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

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

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, Sergio Martínez‐Saiz, Morena Cervino, Edoardo Stanzani, Sandra Jenatsch, Qingsen Zeng, Joo Sung Kim, Dong‐Hyeok Kim, Eojin Yoon, Tae‐Woo Lee, Daniel Tordera, Henk J. Bolink   +11 more
wiley   +1 more source