Results 151 to 160 of about 67,257 (300)

Insights into fluorine substituent effect on the electronic, optical and spectroscopic properties of borazanaphthalene

In this work, fluorine substituent effect on the optical and spectroscopic properties of borazanaphthalene was investigated at M062X/6-311G(d,p) level of theory.
Reza Ghiasi, Sahar Baniyaghoob, Maryam Hajipour   +2 more
core   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Synergistic Enhancement of Electrical‐Thermal Properties in KH550/G‐POSS Functionalized BN/Epoxy Composites for High‐Frequency Transformer Insulation

Advanced Science, EarlyView.
A BN@G‐POSS/EP nanocomposite is developed for high‐frequency transformer insulation in power electronic transformers. Through synergistic interface engineering, it simultaneously enhances thermal conductivity, reduces viscosity, and improves electro‐thermal stability.
Jun Jiang, Shaojie Luo, Dezhi Cui, Zeya Huang, Shuai Jiang, Renli Fu, Yuan Wang   +6 more
wiley   +1 more source

Closed‐Loop Radiative Cooling Mulch Upcycled From Agricultural Residues for Efficient Soil Heat–Water Stress Mitigation

Advanced Science, EarlyView.
Conventional passive radiative cooling films rely on costly feedstocks and energy‐intensive fabrication, with poor end‐of‐life compatibility in agriculture. To address this challenge, a sustainable radiative cooling mulch (SRCM) is developed from waste maize leaves via spontaneous hydrogen‐bond self‐assembly.
Hao Li, Dong Lv, Yang Fu, Cancheng Jiang, Wenqi Wang, Ze Li, Lin Liang, Jiayu Du, Jie Tan, Yihao Zhu, Wenjie Liu, Lamfeddal Kouisni, Kaixin Lin, Chi Yan Tso   +13 more
wiley   +1 more source

Concentration‐Driven Li+ Solvation Engineering with TDMAP‐Based Porphyrin Additives for Dendrite‐Free Li Metal Batteries

Advanced Science, EarlyView.
The electrolyte engineering of introducing tetrakis(4‐N, N‐dimethylaminophenyl)porphyrin (TDMAP) is designed to modulate Li+ solvation structure and solid electrolyte interphase, where the interaction with PF₆− anions is altered (Li+–NMe2–PF₆−). Consequently, the cells with optimal additive concentration achieve high Coulombic efficiency (∼99%), and ...
Pooria Afzali, Jian Wang, Sergio Rodriguez, Jin‐Hyun Chang, Luca Magagnin, Maximilian Fichtner   +5 more
wiley   +1 more source

In Situ Confinement of 0D Halometallates Within Deep Eutectic Solvents: From Systematic Screening to Metal‐Tunable Luminescence for Anti‐Counterfeiting Eutectogels

Advanced Science, EarlyView.
We report photostable, photoluminescent deep eutectic solvents (DESs) powered by in situ‐formed zero‐dimensional (0D) halometallates. Stabilized by microenvironment‐controlling hydrogen bond acceptor (HBA) and donor (HBD) networks, these DESs exhibit vibrant, metal ion‐tunable emission (PLQY = 60.2%).
Jeesu Moon, Minkyu Jung, Woojin Jung, Jaeyune Ryu, Jae‐Seung Lee   +4 more
wiley   +1 more source

Capturing electronic substituent effect with effective atomic orbitals

The occupations of the effective atomic orbitals (eff-AOs) of the carbon atoms in the aromatic ring serve as the basis for deriving accurate descriptors of the inductive (F) and resonance (R) effects exerted by substituents in substituted benzene ...
Comas Vilà, Gerard, Salvador Sedano, Pedro   +1 more
core   +1 more source

Computation‐Guided Control of Excited‐State Deactivation through Modulation of Conical‐Intersection Accessibility by Donor–Acceptor Asymmetry in Bridged Stilbene AIE Luminogens

Advanced Science, EarlyView.
Donor–acceptor asymmetry modulates conical‐intersection accessibility and topology in bridged stilbenes, providing mechanistic insight into excited‐state deactivation and aggregation‐induced emission (AIE). ABSTRACT A computation‐guided investigation of asymmetric donor–acceptor bridged stilbenes reveals structure–property relationships governing ...
Takuya Tanaka, Satoshi Suzuki, Hirosato Koyanagi, Kiyoshi Miyata, Riki Iwai, Kazunobu Igawa, Ken Onda, Ben Zhong Tang, Gen‐ichi Konishi   +8 more
wiley   +1 more source

One‐Step Preparation of Lanthanide‐Doped Polyurea Multicolor Microspheres for Versatile Fluorescent Applications

Advanced Science, EarlyView.
Lanthanide‐doped polyurea microspheres are prepared via a facile one‐step precipitation polymerization. They exhibit strong hydrogen‐bonding and coordination interactions with excellent properties, including multicolor emission, high quantum yield (75.3%), remarkable stability, redispersibility, and biocompatibility.
Guiyu Zhang, Xiaoxia Yu, Xinhui Wang, Xiang Zheng Kong, Xiangling Gu, Jitao Liu, Shusheng Li, Xiaoli Zhu, Lianbao Cao, Xubao Jiang   +9 more
wiley   +1 more source

Synthesis, characterization and spectroscopic properties of some new phenylazo-6-aminouracil

Open Chemistry, 2008
Seferoğlu Zeynel, Ertan Nermin
doaj   +1 more source