Results 61 to 70 of about 53,912 (222)

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

Covalent Organic Frameworks for Photocatalytic CO2 Reduction: Metal Integration Principles, Strategies and Functions

Advanced Functional Materials, EarlyView.
Covalent organic frameworks (COFs) with metals have been recognized as versatile platforms for photocatalytic CO2 reduction (CO2PRR). Herein, an overview of metal integration strategies for COFs is systematically summarized. Regulatory mechanisms and structure–activity relationships between metal integration and COF‐based CO2PRR are emphasized.
Jie He, Minxian Zhang, Jinqiang Zhang, Hongqi Sun, Shaobin Wang, Xiaoguang Duan   +5 more
wiley   +1 more source

Construction frontier molecular orbital prediction model with transfer learning for organic materials

npj Computational Materials
The frontier molecular orbitals of organic semiconductor materials play a crucial role in the performance of photoelectric devices, including organic photovoltaics (OPVs), organic light-emitting diodes (OLEDs), and organic photodetectors (OPDs).
Xinyu Peng, Jiaojiao Liang, Kuo Wang, Xiaojie Zhao, Zhiyan Peng, Zhennan Li, Jinhui Zeng, Zheng Lan, Min Lei, Di Huang   +9 more
doaj   +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

Harnessing the Orientation of Columnar Discotic Liquid Crystals for Narrowband Blue Emission with Enhanced Out‐Coupling Efficiency Toward Improvement of SP‐OLEDs Performance

Advanced Functional Materials, EarlyView.
Solution‐processed OLEDs containing discotic liquid‐crystalline MR‐TADF emitters are reported. Supramolecular self‐assembly induces homeotropic columnar alignment, enforcing preferential horizontal orientation of the emitter transition dipole moment in spin‐coated films, which leads to an enhancement in the device light outcoupling efficiency while ...
Joydip De, Abhishek Kumar Gupta, Džiugas Litvinas, Francisco Tenopala‐Carmona, Matthias Lehmann, Malte C. Gather, Eli Zysman‐Colman   +6 more
wiley   +1 more source

A comprehensive model for chemical bioavailability and toxicity of organic chemicals based on first principles

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, Paul eBazylewski, Robert eBauer, Seongjin eHong, Chang Yong eKim, John P Giesy, Jong Seong eKhim, Gap Soo eChang   +7 more
doaj   +1 more source

New optimal control problems in density functional theory motivated by photovoltaics

, 2018
We present and study novel optimal control problems motivated by the search for photovoltaic materials with high power-conversion efficiency. The material must perform the first step: convert light (photons) into electronic excitations.
Friesecke, Gero, Kniely, Michael
core   +1 more source

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

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

, 2015
The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green's function theory but incorporating information from density functional theory, has already been demonstrated for the optical gaps and ...
Fabien Bruneval, Jeffrey B. Neaton, Parr R. G., Samia M. Hamed, Ullrich C. A.   +4 more
core   +3 more sources

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