Results 221 to 230 of about 52,908 (293)

Backbone Engineering of Polythiophenes via Quinoid and Cyano Dual Functionalization for n-Type Polymers. [PDF]

Polymers (Basel)
Sun W, Wei Y, Wang P, Hu D, Dai P, Zhang W, Zhang D, Li J, Shi Y, Guo X.   +9 more
europepmc   +1 more source

Comparative quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide and 2-(4-methoxyphenylamino)-2-oxoethyl meth/acrylate: DFT, TD-DFT, and non-covalent interaction analyses. [PDF]

J Comput Aided Mol Des
Çankaya N, Kebiroğlu MH.
europepmc   +1 more source

NbN Broadband Plasmonic Absorbers for Efficient Hot‐Carrier Injection Toward Improved Solar‐to‐Hydrogen Conversion

Advanced Science, EarlyView.
Niobium nitride (NbN) broadband plasmonic metasurface absorbers provide an efficient platform for solar‐energy conversion through hot‐carrier injection. Quasi‐epitaxial NbN features a low work function of 4.0 eV, reducing the interfacial injection barrier and facilitating charge transfer into adjacent photocatalysts.
Tzu‐Yu Peng, Tse‐Fu Huang, Takeshi Yamaguchi, Jia‐Wern Chen, Hsing‐Yu Kuo, Ying‐Rang Zhuang, Hung Wei Shiu, Seongmin Im, Yang Zhao, Takuo Tanaka, Ho‐Hsiu Chou, Yu‐Jung Lu   +11 more
wiley   +1 more source

Versatile helicene building blocks for organic electronics. [PDF]

Chem Sci
Mow RK, Schuster NJ, Bao Z.
europepmc   +1 more source

Reducing Ion Transport Friction by Mitigated Diluent‐Solvent Interaction for Sodium–Sulfur Battery

Advanced Science, EarlyView.
A local high‐concentration electrolyte to balance the ionic conductivity and interfacial stability is developed through replacing the high solvating DME with the moderate solvating diethyl ether to mitigate the diluent‐solvent interaction and reduce the local dynamic friction for Na+ transport, while maintaining the anion‐rich solvation clusters and ...
Sihang Xia, Jia Xu, Songling Wu, Shanshan Cao, Zhanju Wang, Xiangyang Gu, Jiang Liang, Kangning Zhao, Weina Xu, Chao Yang   +9 more
wiley   +1 more source

Antiaromaticity-Driven Enhancement of Single-Molecule Electrical Conductance by s-Indacene Molecular Bridges. [PDF]

Angew Chem Int Ed Engl
Chu CP, Hanamura Y, Ohto T, Maeda S, Yamada R, Yu SL, Cheng YJ, Tada H, Tobe Y.   +8 more
europepmc   +1 more source

Photoactivation‐Enabled Tunable Room‐Temperature Phosphorescence and Thermally Activated Delayed Fluorescence in Crystalline Materials

Advanced Science, EarlyView.
This work is the first to demonstrate the regulation of photoactivated room‐temperature phosphorescence (RTP) and thermally activated delayed fluorescence (TADF) in crystalline materials without any pretreatment. Furthermore, we reveal the underlying mechanisms by uncovering the role of host‐guest energy level alignment, exciton lifetime, crystallinity,
Lisha Zhang, Yongping Wu, Ihor Sahalianov, Lei Zhou, Glib Baryshnikov, Xiang Ma   +5 more
wiley   +1 more source

In Silico Design of Molecular Precursors for Solution-Processable Organic Semiconductors: Structure and Electronic Properties of Sym-Azathio Circulenes. [PDF]

ACS Omega
Casalegno M, Genoni A.
europepmc   +1 more source

Robots and Minimal, Physics‐Informed Features: A Hybrid Framework for Enzyme Catalysis

Advanced Science, EarlyView.
Robotic experimentation and physics‐informed machine learning combine to predict enzyme substrate scope. With a handful of interpretable features derived from docking and quantum mechanics calculations, our model rivals descriptor‐heavy AI approaches and extrapolates to unseen substrates and enzyme classes.
Natalia Onishchenko, Eric S. Larsen, Govind Paneru, Kisung Lee, Diana V. Kolygina, Yankai Jia, Elizabeth Maria Clarissa, Wai‐Shing Wong, Bartosz A. Grzybowski   +8 more
wiley   +1 more source

Carbonyl-Modulated Lowest Unoccupied Molecular Orbital Energy Directs Machine Learning-Assisted Screening of Electrolyte Additives Toward Ultra-Stable Zinc Metal Anodes. [PDF]

Adv Mater
Zhang L, Bi S, Liu X, Sun Q, Lu X, Cheng H.   +5 more
europepmc   +1 more source