Results 91 to 100 of about 149,392 (288)
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 +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) +1 more
core +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
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
Acceptor Energy Offset Manages Ultrafast Recombination Dynamics in Donor-Acceptor Mixtures
EPJ Web of Conferences, 2013 We study charge recombination rates in blends of MEH-PPV and a comprehensive set of low molecular-weight fluorine-based acceptors, using visible-pump - IR-probe photoinduced absorption technique.
van Loosdrecht P. H. M. +6 more
doaj +1 more source
, 2014 aΔ(HOMO) = E(HOMO DMB derivative) – E(HOMODMB),bΔ(LUMO) = E(LUMO DMB derivative) – E(HOMODMB),cIp = E+(G)0- E0(G)0 and dEA(eV) = E-(G)0- E0(G)0.DFT calculated HOMO, LUMO energies, Ionisation potentials (Ip) and Electron affinity (EA) of studied ...
Altaf Hussain Pandith (625477) +1 more
core +1 more source
n‐Type Polymer Radio Frequency Rectifiers Operating at 18.5 GHz
Advanced Materials, EarlyView.Combining an n‐doped polymer semiconductor with wafer‐scale asymmetric planar electrodes featuring work function‐engineered contacts yields radio‐frequency diodes and rectifying circuits operating at up to 18.5 GHz. The devices combine scalable manufacturing with an operating frequency previously unattainable by large‐area organic electronics ...
Lazaros Panagiotidis +19 more
wiley +1 more source
四川大学学报. 自然科学版, 2006 引入神经网络BP算法研究了36种炸药分子的撞击感度与其分子特征量间的关联关系.所有分子的特征量均采用DFTB3P86/6-31G**方法计算所得.共设计了8个不同的输入方案,训练和预测结果表明,在均方误差允许范围内(0.6245-4.4900),网络是可靠的.同时,含特征量(HOMO-LUMO)*BDE的方案训练预测结果最理想,说明在网络结构和训练参数基本相同的情况下,(HOMO-LUMO)*BDE与撞击感度的关联度最强,仅次于它的特征量是(HOMO-LUMO).
赵俊, 何碧, 程新路, 杨向东
doaj
Advanced Materials, EarlyView.Molecular doping of conjugated polymers is fundamentally constrained by thermodynamic phase behavior. This Perspective reframes doping efficiency and stability in terms of miscibility limits, binodals, and solvus boundaries, highlighting the role of effective interaction parameters and charge transfer.
Somayeh Kashani +10 more
wiley +1 more source
The structure, spectrum and electrical properties of Phosphorus-doped graphene
四川大学学报. 自然科学版, 2016 The phosphorus-doped graphene (P-TRG) with a big surface area and relatively high Phosphorus doping level displays better electric catalytic performance for Oxygen reductions than the traditional Pd-C catalyst. The molecular structures, infrared spectrum,
CHEN Zi-Ran, Xu You-Hui, HE Zhan-Rong
doaj