Results 201 to 210 of about 924,604 (294)

Reaction Pathway and Axial Ligand Effects of C(sp³)-H Primary Amination by Unprotected Iron-Porphyrin-Nitrenoid. [PDF]

JACS Au
Zhuang J, Zhou Y, Lyu Z, Qiu P, Wang T, Cheng GJ.   +5 more
europepmc   +1 more source

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

Progress and Bottlenecks in Large-Scale Commercial Space Transportation Systems. [PDF]

Research (Wash D C)
Wang X, Song Z, Bao W.
europepmc   +1 more source

Two‐Dimensional Triferroics: From Fundamental Couplings to Multifunctional Applications

Advanced Science, EarlyView.
This graphic summarizes the three main types of currently reported 2D triferroic couplings. From the structural perspective, existing systems can be broadly classified into two categories, which exhibit distinct symmetry features and coupling behaviors. Beyond the lattice difference, a third type involves the interplay among ferroelectricity, magnetism,
Yang Li, Jialin Gong, Zhiqing Li
wiley   +1 more source

Deciphering Short‐Range Order in 2D Transition Metal Dichalcogenides: From Origin to Multi‐Scale Property Modulation

Advanced Science, EarlyView.
Short‐range order in 2D transition metal dichalcogenides is revealed as a new design paradigm. Driven by chemical affinity and atomic size, it governs properties across scales. Weak ordering tunes site‐resolved magnetism and d‐band centers, while strong ordering eliminates gap states to open band gaps.
Hanyu Liu, Linggang Zhu, Jian Zhou, Zhimei Sun   +3 more
wiley   +1 more source

Recasting Nitrogenase's Carbide Role as a Beating Heart of Steel: A Joint Inorganic and Organic Perspective for μ₆Carbide-Iron Bonding. [PDF]

Inorg Chem
Joyce JP, DeBeer S.
europepmc   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

Broadening Hard‐Magnet Discovery Beyond Symmetry Constraints via Unified Effective Anisotropy

Advanced Science, EarlyView.
A unified effective‐anisotropy descriptor (Keff) extends hard‐magnet screening across all seven crystal systems, beyond the uniaxial restriction of conventional searches. Machine‐learning screening of 9320 known ferromagnets and diffusion‐model generation together yield 38 rare‐earth‐free or ‐lean candidates with DFT‐validated magnetic hardness (κ > 1),
Hojae Kim, Hyeondeok Shin, Kyungju Nam, Seunghyo Noh, Donghwi Kim, Yousung Jung   +5 more
wiley   +1 more source

Anti-HIV Potential of <i>Origanum vulgare</i> Compounds Targeting Viral Reverse Transcriptase with High Binding and Stability Validated by Machine Learning. [PDF]

Viruses
Bajrai LH, Ghazali R.
europepmc   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source