Results 81 to 90 of about 149,322 (236)

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., Perepichka I. F., Paraschuk D. Yu., Orekhova T. V., Parashchuk O. D., Pavelyev V. G., Pshenichnikov M. S.   +6 more
doaj   +1 more source

DFT calculated HOMO, LUMO energies, Ionisation potentials (Ip) and Electron affinity (EA) of studied aryldimesityl borane(DMB) derivative calculated.

, 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), Nasarul Islam (625476)   +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, Filip Aniés, Yiyang Yu, Mohammed Ghadiyali, Hendrik Faber, Zhanibek Bizak, Youssef Kabri, Pavlos Tzourmpakis, Suman Mandal, Linqu Luo, Temur Maksudov, Mohamad Insan Nugraha, Harold F. Mazo‐Mantilla, Patrice Vanelle, Julie Broggi, Khaled N. Salama, Udo Schwingenschlögl, Martin Heeney, Atif Shamim, Thomas D. Anthopoulos   +19 more
wiley   +1 more source

多硝基炸药撞击感度与分子特征量关联度的BP神经网络方法研究

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  

Thermodynamic Limits to Molecular Doping in Conjugated Polymers: A Perspective on Phase Behavior and Miscibility

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, Justin Neu, Sung‐Joo Kwon, Runqio Song, Zixuan Chen, Tajah Trapier, Paschalis Gkoupidenis, David Ginger, Wei You, Jasper J. Michels, Harald Ade   +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  

Comparative studies of two vegetal extracts from Stokesia laevis and Geranium pratense: polyphenol profile, cytotoxic effect and antiproliferative activity

Open Chemistry, 2020
The localization of frontier molecular orbitals (FMOs) for LUTEOLIN: HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital).
Pirvu Lucia, Neagu Georgeta, Terchescu Iulian, Albu Bujor, Stefaniu Amalia   +4 more
doaj   +1 more source

Electrochemical potential window of battery electrolytes: the HOMO-LUMO misconception

A widespread misconception in the lithium ion battery literature is the equality of the energy difference of HOMO and LUMO of the solvent with the electrochemical stability window. HOMO and LUMO are concepts derived from approximated electronic structure
Girault, Hubert, Peljo, Pekka
core   +1 more source

When Poor Exciton Dissociation Limits Photocurrents in Organic Solar Cells: Why Low Offset Non‐Fullerene Acceptor Blends Can't Be Efficient

Advanced Materials, EarlyView.
The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley   +1 more source

Spectra and Charge Transport of Polar Molecular Photoactive Layers Used for Solar Cells

Journal of Chemistry, 2015
The ground state structures, HOMO and LUMO energy levels, band gaps ΔH-L, ionization potentials (IP), and electron affinities (EA) of three types of copolymer P1 and its derivatives P2, P3, and PBDT-BTA were investigated by using density functional ...
Yuanzuo Li, Dawei Qi, Chaofan Sun, Meiyu Zhao   +3 more
doaj   +1 more source