Results 171 to 180 of about 410,858 (346)
Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation
Advanced Intelligent Discovery, EarlyView.We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley +1 more source
Radical‐Based On‐Surface Transformation of Nonplanar Aromatics Into Nonbenzenoid Nanographenes
Angewandte Chemie, EarlyView.Formation of radicals in nonplanar hydrocarbons through thermally induced dehydrogenation leads to molecular transformation via intramolecular radical‐based cyclization and dimerization, leading to formation of nonbenzenoid nanographenes. ABSTRACT On‐surface synthesis has emerged as a powerful tool for atomically precise C─C bond formation, enabling ...
Daniel Rothhardt +8 more
wiley +2 more sources
Advancements in Graphdiyne‐Based Multiscale Catalysts for Green Hydrogen Energy Conversion
Advanced Intelligent Discovery, EarlyView.This review systematically explores the fundamental characteristics of graphdiyne (GDY), cutting‐edge field of GDY‐based multiscale catalysts within sustainable energy conversion systems.Special emphasis is placed on the structure‒property relationships in different reactions.
Qian Xiao, Lu Qi, Siao Chen, Yurui Xue
wiley +1 more source
Angewandte Chemie, EarlyView.Isolated Pd sites in a metallic Co matrix boost nitrate‐to‐ammonia conversion. Pd doping optimizes intermediate adsorption and reconstructs the interfacial microenvironment, promoting cation enrichment and a hydrogen‐down‐oriented water network. This dual modulation facilitates proton transfer and intermediate stabilization, enabling high ammonia ...
Qun He +6 more
wiley +2 more sources
Angewandte Chemie, EarlyView.A fully metal‐free heterojunction constructed from graphdiyne (GDY) and polymeric carbon nitride (PCN) enables efficient coupling of CO2 reduction and tetrahydrofuran oxidation. GDY serves as a hole‐transport channel, establishing a built‐in electric field that drives spatial charge separation. The optimized catalyst achieves near‐unity selectivity for
Xuan Zhang +7 more
wiley +2 more sources
Angewandte Chemie, EarlyView.Anionic high‐spin iron(II) imido complexes are catalysts for the hydrogen isotope exchange (HIE) reaction with pyridine as the substrate. The alkali metal counter‐cation plays critical roles in activating the substrate and facilitating deuteration. These complexes catalyze site‐selective α‐, α,β,γ‐, and β,γ‐deuteration of pyridine, where the counter ...
Bin Feng +6 more
wiley +2 more sources
USING STABLE ISOTOPES TO ESTIMATE TROPHIC POSITION: MODELS, METHODS, AND ASSUMPTIONS
, 2002 D. Post
semanticscholar +1 more source
π‐Radical Cascades to Peri‐Fused Triangulene Dimers
Angewandte Chemie, EarlyView.We demonstrate the potential of open‐shell molecular graphene fragments as synthons for constructing graphene nanostructures via π‐radical cascades. By identifying monoradical intermediates as key selectivity‐determining species and tuning steric effects in a triangulene precursor, we show that reactivity in a formally diradical system can be ...
Paula L. Widmer +10 more
wiley +2 more sources
Room‐Temperature Gas‐Phase CO2‐to‐C3 Coupling by a 4f‐Aromatic Cluster
Angewandte Chemie, EarlyView.We engineered a 4f metalla aromatic cluster, PrB2C2−, that enables efficient sequential C−C coupling with CO2 at room temperature, yielding a linear C3 backbone. This system provides a complete theoretical catalytic cycle and establishes a new design principle for lanthanide mediated CO2 activation.
Feng‐Xiang Zhang +7 more
wiley +2 more sources