Results 91 to 100 of about 955 (171)

Characterization of a distinct form of vimentin in the neurodegenerative brain. [PDF]

Acta Neuropathol Commun
Dakhel A, Vestin J, Giedraitis V, Nyholm D, Ingelsson M, Erlandsson A.   +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

Bitter Compounds in Medicinal Food Plants Based on Traditional Chinese Medicine: Analysis and Regulation Strategies from Chemical Structure to Perception Mechanisms. [PDF]

Molecules
Li Y, Feng N, Yang D, Zhang Q, Zhao X, Yang X, Yu Q, Cong Z, Kuang T, Tang C, Zhang Y.   +10 more
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

Mirror Effect of Parvalbumin and Connexin 43 Expression in the Acute and Subacute Phases After Penetrating Traumatic Brain Injury Reveals a Non-Canonical Interaction. [PDF]

Molecules
Kit O, Kirichenko E, Bachurin S, Nabiullina R, Nwosu C, Sakun P, Rodkin S.   +6 more
europepmc   +1 more source

Operando Electrochemical Formation of Integrated Ni‐Fe Oxyhydroxide Anode for Durable Anion Exchange Membrane Water Electrolyzer

Advanced Science, EarlyView.
The interfacial stability and activity of Ni‐Fe‐based AEMWE anodes can be directly enhanced by operando voltage‐cycling in a FeOOH‐containing electrolyte. This process simultaneously induces Ni oxidation and Fe incorporation, forming an integrated, porous (Fe, Ni)OOH layer with high conductivity and durability.
Euntaek Oh, Jonghyun Hyun, Hojin Lee, Changsoo Lee, Jang Yong Lee, Dong Wook Lee, Kyunghwa Seok, Jeesoo Park, Susung Kim, Gisu Doo, Hee‐Tak Kim   +10 more
wiley   +1 more source

Physics‐Constrained Constitutive Learning of Rate‐Limiting Timescales for Efficient Hydrogen‐Based Direct Reduction for Green Steel Making

Advanced Science, EarlyView.
A conversion‐resolved constitutive framework is developed for the hydrogen‐based direct reduction of iron oxide pellets. Effective reaction and transport timescales are inferred directly from measured trajectories and mapped against operating conditions, pellet architecture, and composition. The analysis reveals how late‐stage transport control emerges
Anurag Bajpai, Barak Ratzker, Pasquale Cavaliere, Dierk Raabe   +3 more
wiley   +1 more source

<i>De <i>N</i>ovo</i>-Designed Miniprotein Inhibits the Enzymatic Activity of the SARS-CoV-2 Main Protease. [PDF]

J Chem Inf Model
Lima TE, Moreira EG, Coêlho DF, Cruz CHB, Dhalia R, Leite BHS, Xavier LS, Illana MP, Wallau GL, Viana IFT, Lins RD.   +10 more
europepmc   +1 more source

Trace Ru‐Doped PtCuRu@PtRu Core‐Shell Electrocatalyst for CO‐Resilient Methanol Oxidation

Advanced Science, EarlyView.
We engineered a trace Ru‐doped PtCuRu@PtRu core‐shell nanostructure. This design exploits lattice mismatch‐induced compressive strain between the PtCuRu ternary core and trace Ru‐doped Pt‐rich shell, systematically downshifting the Pt d‐band center to weaken *CO adsorption energetics.
Tianrui Xue, Shiyue Xing, Zhongliang Liu, Yiting Song, Jianyi Zhang, Miaomiao Liu, Huihui Li, Chunzhong Li   +7 more
wiley   +1 more source

Single‐Atom Intercalation‐Driven Topological Ferroelectric Metal for High‐Performance Hydrogen Evolution Reaction

Advanced Science, EarlyView.
Single‐atom Cu intercalation enables porous AB3 monolayers to integrate ferroelectricity, metallicity, topology, and hydrogen evolution catalysis in one platform. Switchable FE polarization modulates work function and hydrogen adsorption thermodynamics, providing an electrically controllable route to activate basal‐plane HER activity in topological ...
Rongxuan Lu, Jian Zhang, Jialin Gong, Wenxian Li, Gang Zhang   +4 more
wiley   +1 more source