Results 71 to 80 of about 49,207 (274)

Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals

Advanced Functional Materials, EarlyView.
Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser, Ana M. Valencia, Sergei I. Ivlev, Marc Zeplichal, Andreas Terfort, Caterina Cocchi, Gregor Witte   +6 more
wiley   +1 more source

First-principles study of phenyl ethylene oligomers as current-switch

, 2006
We use a self-consistent method to study the distinct current-switch of $2^{'}$-amino-4-ethynylphenyl-4'-ethynylphenyl-5'-nitro-1-benzenethiol, from the first-principles calculations. The numerical results are in accord with the early experiment [Reed et
Jiang, F., Kawazoe, Y., Mizuseki, H., Note, H. Chen. R., Zhou, Y. X.   +4 more
core   +1 more source

Fabrication of Pyridinic Nitrogen‐Functionalized Carbon Cloth for High‐Performance Iron‐Chromium Flow Batteries

Advanced Functional Materials, EarlyView.
The carbon cloth electrode with targeted pyridinic nitrogen doping, achieved via urea pyrolysis, effectively modulates the adsorption of Cr(II) species and enhances electron transfer, leading to significantly improved kinetics of the Cr(II)/Cr(III) reaction. The material demonstrates a high discharge capacity of 689.3 mAh and an energy efficiency of 72.
Jinfeng Yi, Senwei Zeng, Runfa Zhao, Guangfu Wu, Zhi Liu, Tianhang Zhou, Chunming Xu, Jia Guo, Quan Xu, Yingchun Niu   +9 more
wiley   +1 more source

IR spectroscopic study, HOMO-LUMO, NBO analysis, and some calculations on H2O, H2S, H2Se and H2Te by density functional method [PDF]

شیمی کاربردی روز, 2013
In this investigation, IR spectroscopy, HOMO-LUMO analysis, NBO analysis, polarity determination, bond length, bond angle, natural charge of atoms, hardness, Softness, electrophilicity index and chemical potential from H2O to H2Te are calculated.
Leile Rahimi ahar, Zohreh Rahimi ahar, Lida Asadi   +2 more
doaj   +1 more source

Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis. [PDF]

, 2018
It is common to introduce electron-donating or electron-withdrawing substituent groups into functional conjugated molecules (such as dyes) to tune their electronic structure properties (such as frontier orbital energy levels) and photophysical properties
HEAD-GORDON, Martin, Mao, Yuezhi, Shao, Yihan   +2 more
core  

Trifluoromethoxylated Electron Acceptor Enabling Ternary Organic Solar Cells with over 20% Power Conversion Efficiency

Advanced Functional Materials, EarlyView.
ABSTRACT In this work, we introduce a trifluoromethoxy (OCF3) group as a pseudo‐halogen terminal group design for non‐fullerene acceptors, which combines strong inductive electron‐withdrawing ability with moderate resonance donation. The as‐synthesized BTP‐OCF3, when benchmarked against its methoxy analogue BTP‐OCH3, demonstrates narrowed bandgap ...
Chunliang Li, Anhai Liang, Shuwei Qiu, Gavin Ho Ming Ng, Aleksandr Sergeev, Joshua Yuk Lin Lai, Bosen Zou, Xianghao Zeng, Jicheng Yi, Hongxiang Li, Junpo Guo, Wei Liu, Jia Yao, Kam Sing Wong, Zhipeng Kan, Sai Ho Pun, He Yan   +16 more
wiley   +1 more source

Understanding the length dependence of molecular junction thermopower

, 2014
Thermopower of molecular junctions is sensitive to details in the junction and may increase, decrease, or saturate with increasing chain length, depending on the system.
Karlström, Olov, Solomon, Gemma C., Strange, Mikkel   +2 more
core   +1 more source

Voltage‐Gated Dedoping of n‐Doped Poly(benzodifurandione) as an Interfacial Protective Mechanism in Electrochromic Devices

Advanced Functional Materials, EarlyView.
Electrochromic polymer stability under overpotential is improved by inserting an ultrathin, transparent n‐doped poly(benzodifurandione) interlayer between indium tin oxide and a poly(3,4‐propylenedioxythiophene)‐based electrochromic polymer. The interlayer supports rapid switching at operating bias, then becomes resistive near +0.8 V to suppress excess
Priyanka Rout, Palak Mehra, Won‐June Lee, Liyan You, Jianguo Mei   +4 more
wiley   +1 more source

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects [PDF]

, 2020
Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshamsian, Ahmad Reza Oliaey, Farhad Hatamjafari   +4 more
openalex   +2 more sources

Mg-MOF-74: A novel material for adsorption and detection of toxic gases

AIP Advances
This study investigated the adsorption characteristics of toxic gases such as CO, H2S, SO2, NH3, and NOx (x = 1,2) on Mg-MOF-74 using the framework of density functional theory as implemented in the Gaussian-09 and Quantum ESPRESSO suites of the programs.
Dipak Adhikari, Ravi Karki, Kapil Adhikari, Nurapati Pantha   +3 more
doaj   +1 more source