Results 201 to 210 of about 172,700 (288)

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

Toward Industrial Electrosynthesis of Ethylene: Energy‐Efficient and Stable Acetylene Semi‐Hydrogenation on a Copper Phosphide/MXene Electrocatalyst

Angewandte Chemie, EarlyView.
Cu3P nanoparticles anchored on MXene via Ti─O─P bonds exhibit enhanced stability and resist agglomeration during the electrochemical semi‐hydrogenation of C2H2 to C2H4. Ti3C2/Cu3P achieves a record energy efficiency of 23.0% at 0.2 A cm−2 and stable operation in a 4 cm2 MEA for over 100 h at 1.0 A.
Zeliang Wu, Qihui Guan, Tao Wang, Dongfang Li, Ming Lei, Wei Hong, Shixia Chen, Shijian Wang, Guoxiu Wang, Jun Wang   +9 more
wiley   +2 more sources

C-H Functionalization-Prediction of Selectivity in Iridium(I)-Catalyzed Hydrogen Isotope Exchange Competition Reactions. [PDF]

Angew Chem Int Ed Engl, 2020
Valero M, Kruissink T, Blass J, Weck R, Güssregen S, Plowright AT, Derdau V.   +6 more
europepmc   +1 more source

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

(Poly)Borylated Species as Modern Reactive Groups toward Unusual Synthetic Applications

Angewandte Chemie, EarlyView.
In this review, we spotlight recent breakthroughs in α‐polyboron‐substituted carbon‐centered intermediates (carbanion, carbocation, radical, and carbene) and polyborylated alkenes. By bridging fundamental reactivity with the application potential of these extraordinary species, we hope this review will serve as a roadmap for harnessing these unique ...
Nadim Eghbarieh, Nicole Hanania, Pinaki Nad, Tipu Alam, Tamir Kish, Ahmad Masarwa   +5 more
wiley   +2 more sources

Computationally-Guided Development of a Chelated NHC-P Iridium(I) Complex for the Directed Hydrogen Isotope Exchange of Aryl Sulfones. [PDF]

ACS Catal, 2020
Kerr WJ, Knox GJ, Reid M, Tuttle T, Bergare J, Bragg RA.   +5 more
europepmc   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Proton Tautomerism for Anhydrous Superprotonic Conduction in 1,2,3‐Triazolium Dihydrogen Phosphate Crystal

Angewandte Chemie, EarlyView.
This study investigates the contribution of proton tautomerism to solid‐state proton conduction and achieves isotropic superprotonic conduction in acid–base single crystals. Specifically, low‐barrier isotropic superprotonic conductivity exceeding 10−3 S cm−1 is achieved in a cocrystal of 1,2,3‐triazole and phosphoric acid.
Kaito Nishioka, Shun Dekura, Tomoko Fujino, Motohiro Mizuno, Reiji Kumai, Bo Thomsen, Motoyuki Shiga, Yuta Hori, Yasuteru Shigeta, Hatsumi Mori   +9 more
wiley   +2 more sources

Superprotonic Conduction in Donor Co‐Doped Perovskites

Angewandte Chemie, EarlyView.
Ceramic proton conductors are promising materials for various applications such as fuel cells. Here, we report superprotonic conduction of BaSc0.8Mo0.1W0.1O2.8 created by donor Mo/W co‐doping into BaScO2.5 (e.g., 10−2 S cm−1 at 193 °C). The high proton conductivity is attributed to high carrier concentration and mobility.
Kensei Umeda, Kei Saito, Takashi Honda, Masatomo Yashima   +3 more
wiley   +2 more sources

Dual Chemical Looping/Catalytic Process for Alkylation of Benzene With Ethane and Propane Yielding Ethylbenzene and Cumene Over Copper‐Containing Mordenite

Angewandte Chemie, EarlyView.
We report a dual chemical looping/catalytic process coupling alkane dehydrogenation with aromatic alkylation over Cu‐mordenite, yielding up to 25% alkylated aromatics with >95% selectivity per cycle. In situ NMR, FTIR spectroscopy, and DFT show alkylation proceeds via a π‐bound Cu(I)–olefin intermediate and Brønsted acid sites.
Florent J. Dubray, Yu‐Hsun Wang, Mikalai A. Artsiusheuski, Jiawei Guo, Rene Verel, Ambarish Kulkarni, Jeroen A. van Bokhoven, Vitaly L. Sushkevich   +7 more
wiley   +2 more sources