Results 101 to 110 of about 52,647 (305)

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

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

Nickel-catalyzed enantioselective reductive vinyl-alkynylation of unactivated alkenes with bromoalkynes

Cell Reports Physical Science
Summary: Alkynyl groups are highly valuable functionalities, prompting chemists to continually seek efficient alkynylation reactions. Traditional asymmetric alkynylation strategies using terminal alkynes often rely on complex chiral phosphine ligands ...
Zhenkang Ai, Xuebin Liao
doaj   +1 more source

(Z)-4-(2,5-Di-tert-butylanilino)pent-3-en-2-one

Acta Crystallographica Section E, 2011
In the crystal structure of the title ketoamine, C19H29NO, the bond lengths from the N atom through the alkene group to the ketone O atom show the presence of an extensively delocalized π-system.
Jesús Pastrán, Andrea Ramírez, Giuseppe Agrifoglio, Anthony Linden, Romano Dorta   +4 more
doaj   +1 more source

Resolving and Controlling Silicoaluminophosphate Zeolite Intergrowths and Mixtures

Advanced Science, EarlyView.
Low‐dose electron microscopy enables atomic‐resolution imaging of beam‐sensitive SAPO‐34/18 intergrowths, revealing their stacking sequences and spatial distributions under controlled Si content and SDA ratio. This work establishes a methodology linking controllable synthesis with atomic‐resolution microscopy to investigate structure–property ...
Yuxin Ke, Jiale Feng, Lei Wang, Xiao Chen, Mengmeng Ma, Jiabin Cui, Juan Diwu, Yuman Liu, Fei Wei, Boyuan Shen, Bin Song   +10 more
wiley   +1 more source

Bidirectional Disulfide Metathesis Enables Recycling of High‐Performance Thermoset Networks

Advanced Science, EarlyView.
A cyclic aromatic disulfide comonomer enables dual‐mode recyclable pDCPD thermosets through bidirectional disulfide metathesis. The resulting networks combine enhanced mechanical performance with thermal reprocessability and chemical depolymerization into reusable oligomeric fragments, allowing regeneration of high‐performance thermosets with minimal ...
Bohan Li, Jie Zheng, Daniel Paniroi Situmorang, Jia‐xin Neo, Hongzhi Feng, Jinling Li, Loh Xian‐Jun, Zibiao Li, Teck‐Peng Loh   +8 more
wiley   +1 more source

Alkene Isomerization Catalyzed by a Mn(I) Bisphosphine Borohydride Complex [PDF]

An additive-free manganese-catalyzed isomerization of terminal alkenes to internal alkenes is described. This reaction is atom economic, implementing an inexpensive, non-precious metal catalyst. The most efficient catalyst is the borohydride complex cis-[
Karl, Kirchner, Stefan, Weber, Robin, Dülger, Ines, Blaha, Luis, Veiros   +4 more
core   +2 more sources

Targeted Degradation of Picornaviral 3C Protease via PROTACs Confers High Barrier to Viral Resistance and Broad‐Spectrum Antiviral Activity

Advanced Science, EarlyView.
This study reports D34 as the first PROTAC degrader that targets the 3C protease of picornaviruses. D34 effectively degrades EV71 3C protease via the ubiquitin‐proteasome pathway. More importantly, D34 exhibits a high resistance barrier and shows broad‐spectrum antiviral activity against multiple picornaviruses, highlighting its potential as a novel ...
Weilong Deng, Junyu Chen, Yingyue Pang, Yuanyuan Zhang, Siqian Chen, Guoliang You, Xiaoman Tian, Zhongxin Xu, Jing Wang, Luqing Shang   +9 more
wiley   +1 more source

Probing Electrocatalyst Design for Product Selectivity in CO2 Reduction

Advanced Science, EarlyView.
Selective CO2 electroreduction is controlled by catalyst structure, dynamic surface reconstruction, adsorbate interactions, and reaction microenvironment. This review summarizes Cu‐ and non‐Cu‐based catalysts, single‐atom and molecular systems, degradation pathways, and operando/computational strategies for steering CO2RR toward hydrocarbons ...
Suvodeep Sen, Bapan Biswas, Apinya Ngoipala, Julia Wiktor, Ujjwal Pal, Shalini Singh   +5 more
wiley   +1 more source

Alkene-Coordinated Palladium(0) Cross-Coupling Precatalysts: Comparing Oxidative Addition and Catalytic Reactivity for Dimethyl Fumarate and Maleic Anhydride Stabilizing Ligands

Air-stable palladium(0) precatalysts are advantageous for facilitating a variety of chemical transformations and are desirable precursors for high-throughput experimentation studies.
Gilian T. Thomas (18510508), Jingjun Huang (5353856), Nathan D. Schley (1863295), Jared Z. Litman (18510511), Dang Binh Ho (11741574), Kalina Blonska (18510514), David C. Leitch (1837264)   +6 more
core   +1 more source