Results 41 to 50 of about 1,676,724 (246)

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

AI-Powered Energy Gap Prediction in Carbon-Doped 2D Materials: Harnessing Behler-Parrinello Descriptors for High-Density Systems [PDF]

Nanoscale and Advanced Materials
In this work, we explore the electronic properties of carbon-doped hexagonal boron nitride (h-BN) flakes using machine learning (ML) techniques. Hexagonal boron nitride is a widely studied 2D material with exceptional mechanical, thermal, and electronic ...
Nasim Hassani, Mehdi Neek-Amal
doaj   +1 more source

Semiconducting Polymers Post‐Functionalized With Ureido‐Pyrimidinone for Robust Stretchable Transistors

Advanced Functional Materials, EarlyView.
The design of intrinsically robust stretchable semiconducting polymers was achieved through OTBS‐mediated post‐functionalization of PDPP2T side chains with UPy units, generating dual hydrogen‐bonding motifs comprising weaker urethane linkages and strong quadruple UPy interactions along the long alkyl side chain, which is crucial for achieving desirable
Dinda Bazliah, Livy Laysandra, Kosuke Terayama, Xingyu Yang, Atsushi Isobe, Tai‐Chin Chiang, Tsuyoshi Michinobu, Yu‐Cheng Chiu   +7 more
wiley   +1 more source

Computational study of optical properties, and enantioselective synthesis of di-substituted esters of hydantoic and thiohydantoic acids

Zanco Journal of Pure and Applied Sciences, 2020
     The title compounds with different optically active substituted ester of hydantoic and thiohydantoic were synthesized by the reaction of corresponding enantio-pure amino acids methyl ester hydrochloride with phenylisocyanate/thiocyanate in the ...
Hiwa Omer Ahmad
doaj   +3 more sources

Computational evaluation of triphenylimidazole-coumarin-3-carboxylic acid derivatives as potential sensitizers for dye sensitized solar cells

Discover Chemistry
Triphenylimidazole derivatives linked with coumarin-carboxylic acid were evaluated as sensitizers for DSSC applications through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. Coumarin-3-carboxylic acid
Idayat Sulaiman, Richard K. Adeleke, Bolatito E. Olanipekun, Olusola O. James   +3 more
doaj   +1 more source

Quantum Chemical Study of Some Benzimidazole and its Derivatives as Corrosion Inhibitors of Steel in HCl Solution

International Journal of Electrochemical Science, 2014
The relationships between corrosion inhibition performance of three kinds of benzimidazole inhibitors compounds and their molecular electronic properties have been investigated using quantum chemistry method.
Shuangkou Chen, Bai He, Yuanzhi Liu, Yue Wang, Jianfang Zhu   +4 more
doaj   +1 more source

Donor‐Engineered Chiral Indium–Salen Complexes for Tunable Circularly Polarized Luminescence

Advanced Functional Materials, EarlyView.
Chiral indium–salen complexes bearing electronically and structurally diverse donor substituents are presented as modular main‐group luminophores exhibiting tunable blue‐to‐green circularly polarized luminescence. Donor engineering systematically controls frontier‐orbital distribution, intraligand charge transfer, and excited‐state relaxation ...
Haein Kim, Minseo Ji, Khuslen Bazarragchaa, Yubin Choi, Gahyeon Baek, Ji Hye Lee, Heekyung Park, Houng Kang, Hyonseok Hwang, Huiyeong Ju, Jun Hui Park, Youngjo Kim, Min Kim, Youngmin You, Myung Hwan Park   +14 more
wiley   +1 more source

Synthesis of Two Steroids Derivatives and its Relationship with some Physicochemical Parameters

E-Journal of Chemistry, 2012
Two danazol derivatives were synthesized and characterized by spectral analyses. In order to characterize the structural and physicochemical requirements of danazol derivatives, several parameters such HOMO-LUMO gap, ΔHf, RMSg, dipole moment (µ) and bond
Lauro Figueroa-Valverde, Francisco Díaz-Cedillo, Elodia Garcia-Cervera   +2 more
doaj   +1 more source

CO2‐to‐CO Conversion in a Gas‐Fed, Zero‐Gap, PEM Electrolyzer Enabled by Polycations and Nitrogen‐Doped Carbon‐Supported Cobalt Nanoparticles

Advanced Functional Materials, EarlyView.
A gas‐fed, zero‐gap, PEM CO2 electrolyzer is realized by incorporating PDDA+ ions onto the carbonaceous Co/N‐C electrocatalyst, with gaseous H2 and CO2 fed into the anode and cathode, respectively. Operating without an aqueous electrolyte, the system sustains a peak FECO of 65.1% at 100 mA cm−2. ABSTRACT Electrochemical carbon dioxide reduction (ECO2R)
Yuen Leong Chow, Hsi‐Wen Wu, Aimin Li, Yalou Guo, Duhong Chen, Jie Zhang, Paul A. Webley   +6 more
wiley   +1 more source

Tuning the HOMO–LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design

, 2017
Functionalized diamondoids show great potential as building blocks for various new optoelectronic applications. However, until now, only simple mono and double substitutions were investigated.
Jos L. Teunissen (1911856), Freija De Vleeschouwer (1973344), Frank De Proft (555123)   +2 more
core   +1 more source