Results 141 to 150 of about 12,451 (198)

Xanthene‐Based FLPs Featuring Perchloroarylborane Substitutents: Interplay of Noncovalent Aggregation and Dihydrogen Activation

Chemistry – A European Journal, EarlyView.
Frustrated Lewis Pairs featuring perchloroarylborane Lewis acid groups are found to display unprecedented H2 uptake as a function of temperature, resulting from the thermodynamic balance between H─H cleavage and noncovalent intermolecular aggregation.
Aisling F. Roper, Agamemnon E. Crumpton, Dermot O'Hare, Simon Aldridge   +3 more
wiley   +1 more source

Hidden in Plain Sight: Aromaticity of Hexagonal Boron Nitride

Chemistry – A European Journal, EarlyView.
How apt is the nickname “white graphene” for hexagonal boron nitride (hBN)? Although graphene's aromaticity is well established, it is not known if hBN is aromatic. In this work, hBN's aromaticity is probed using magnetic and energetic criteria. Group‐theoretic considerations and magnetically induced current density maps are used to further reveal the ...
Suryakanti Debata, Sai Krishna Narayanan, Pratibha Dev   +2 more
wiley   +1 more source

Accelerating SCF Convergence Through Equivariant Density‐Matrix Learning and Analytic Refinement

Chemistry – A European Journal, EarlyView.
Machine learning predicts physically consistent one‐electron reduced density matrices that provide efficient initial guesses for self‐consistent field calculations. Across diverse molecular systems, this warm‐start strategy reduces the required self‐consistent‐field (SCF) iterations by up to 80% while preserving converged energies and atomic forces ...
Zuriel Y. Yescas‐Ramos, Andrés Álvarez‐García, Huziel E. Sauceda   +2 more
wiley   +1 more source

Synthesis and characterization of amphiphilic nitroxide 1,1,3,3–tetraethylisoindoline–2–oxyl–5–sodium sulfonate (TEIOSNa)

The Canadian Journal of Chemical Engineering, EarlyView.
Abstract The synthesis and characterization of an amphiphilic nitroxide to be used as a controlling agent in a nitroxide‐mediated living radical polymerization in aqueous dispersion media is presented. In the first stage of nitroxide synthesis (phthalimide protection), two reaction methods were employed: traditional and microwave.
Enrique García‐Leal, Martha Eugenia Albores Velasco, René O. Vargas, Rubén Mil‐Martínez   +3 more
wiley   +1 more source

Capturing Thermal Effects Beyond the Zero‐Temperature Approximation Using the Uniform Electron Gas

Contributions to Plasma Physics, EarlyView.
ABSTRACT Density functional theory at finite temperatures often relies on the zero‐temperature approximation, which uses a ground‐state exchange‐correlation functional with thermalized densities. This approach, however, neglects the explicit temperature dependence of the exchange‐correlation free energy—a key factor in regimes such as warm dense matter,
Brianna Aguilar‐Solis, Brittany P. Harding, Aurora Pribram‐Jones   +2 more
wiley   +1 more source

Co‐Catalyst/Semiconductor Interface Coupling Design for Efficient Solar‐Driven Photocatalysis

EcoEnergy, EarlyView.
Interfacial coupling strength is proposed as a unifying descriptor governing charge‐transfer behavior in co‐catalyst/semiconductor photocatalytic systems. This review establishes a coupling‐strength‐guided framework that correlates interface engineering strategies with charge transport pathways, electronic structure regulation, and photocatalytic ...
Fangxu Dai, Zhiyu Song, Meiyan Qiu, Zhen Zhang, Dan Zhang, Xiaobo Chen, Yun Hau Ng, Xin Li   +7 more
wiley   +1 more source

Gradient p‐p Orbital Hybridization in Bismuth‐Doped Crystalline Carbon Nitride for Dual‐Functional Carbon‐to‐Carbon Valorization

EcoEnergy, EarlyView.
Schematic illustration comparing the charge transfer dynamics and catalytic reaction over the (left) pristine carbon nitride and (right) Bi‐doped carbon nitride photocatalysts. In the pristine system, random charge diffusion and rapid recombination limit catalytic efficiency. In contrast, the Bi‐doped system establishes a robust internal electric field
Joel Jie Foo, Valerine Khoo, Zi‐Jing Chiah, Sue‐Faye Ng, Xianhai Zeng, Wee‐Jun Ong   +5 more
wiley   +1 more source

Confined Hot Carrier Cooling Via Excited‐State Energy Gap Engineering in Graphyne Carbon Allotropes

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
The excited‐state energy gap (EEG), regulated by the concentration of sp‐hybridized carbon, provides an effective handle for tuning electron–phonon coupling behavior. This design enables long‐lived confinement of hot carriers near the top of the EEG with controllable energy levels.
Fulong Dai, Zhaozhao Xiong, Yingcong Liu, Feiyu Cheng, Haochun Sun, Zhenfa Zheng, Jin Zhao, Zhuojian Liang, Zhuo Kang, Yue Zhang   +9 more
wiley   +1 more source

Glycerol‐Modified Biphasic Silicone Gel for Synergistic Thermal Transport and Dielectric Reliability

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
A surfactant‐free glycerol‐modified biphasic silicone gel establishes metastable liquid interfaces that simultaneously enhance phonon transport and induce deep traps (1.28 eV), enabling synergistic electrothermal performance of enhanced thermal conductivity (+33.3%), thermal diffusivity (+48.3%), and DC breakdown strength (+57.6%) with suppressed space
Xinyue Zhang, Zepeng Lv, Kai Wu, Zhong Chen   +3 more
wiley   +1 more source

Lead‐free halide perovskites for efficient light‐emitting devices

FlexMat, EarlyView.
Overview of Lead‐free metal halide perovskites with different categories and optoelectronic application directions, including solid‐state lighting, light‐emitting diodes, piezoluminescence, flexible electronics, scintillators and CPL emitters. Abstract Lead halide perovskites exhibit promising optoelectronic properties for optoelectronic applications ...
Yueqi Shen, Kefan Meng, Yiqi Zhao, Chaoran Zhou, Jiaye Shu, Di Zhang, Chengqian Cao, Wanxin Chen, Yefeng Zhou, Weihua Ning   +9 more
wiley   +1 more source