Results 161 to 170 of about 107,082 (295)

Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine. [PDF]

Molecules, 2019
Brela MZ, Prah A, Boczar M, Stare J, Mavri J.   +4 more
europepmc   +1 more source

A critical review of porous adsorbents for air separation: From fundamental insights to rational adsorbent design

AIChE Journal, EarlyView.
Abstract Air separation via selective adsorption using porous adsorbents offers energy‐efficient alternatives to cryogenic distillation for producing high‐purity O2 and N2. Adsorbent efficacy depends on balancing selectivity, durability, and performance consistency across varying conditions. This comprehensive review critically discusses the design and
Tianqi Wang, Daisong Chen, Tianyi Zhang, Boyu Zhang, Ruiqiang Wang, Zhengdong Liu, Mei Hong, Youssef Belmabkhout, Qinfen Gu, Jin Shang   +9 more
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

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

Metal‐Mediated Nitrogen Doping of Carbon Supports Boosts Hydrogen Production from Ammonia

Angewandte Chemie, EarlyView.
A virtuous catalytic cycle is established as the carbon support simultaneously tunes electron density and stores atomic nitrogen formed via Ru–N species during ammonia decomposition, resulting in self‐enhancing catalysis. Abstract Ammonia is an attractive hydrogen carrier, yet its practical use is limited by the need for efficient catalytic ...
Thomas J. Liddy, Benjamin J. Young, Emerson C. Kohlrausch, Andreas Weilhard, Gazi N. Aliev, Yifan Chen, Manfred E. Schuster, Mohsen Danaie, Luke L. Keenan, Donato Decarolis, Diego Gianolio, Siqi Wang, Mingming Zhu, Graham J. Hutchings, David M. Grant, Wolfgang Theis, Tien‐Lin Lee, David A. Duncan, Alberto Roldan, Andrei N. Khlobystov, Jesum Alves Fernandes   +20 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

Non‐Statistical Assembly of Donor–Acceptor Cages for Light‐Induced Charge Separation

Angewandte Chemie, EarlyView.
Donor–acceptor functionalized cages [Pd2D2A2]4+ with defined stoichiometry and stereoconfiguration were assembled in a single step by employing the shape complementary assembly (SCA) strategy. While the redox functionalities remain largely independent in the ground state, photoexcitation results in ultrafast ligand‐to‐ligand charge transfer, as ...
Jacopo Tessarolo, Laura Neukirch, Kai Wu, Jan‐Hendrik Borter, Haeri Lee, Dirk Schwarzer, Guido H. Clever   +6 more
wiley   +2 more sources

Deuterium Kinetic Isotope Effect Studies of a Potential in Vivo Metabolic Trapping Agent for Monoamine Oxidase B. [PDF]

ACS Chem Neurosci, 2018
Drake LR, Brooks AF, Mufarreh AJ, Pham JM, Koeppe RA, Shao X, Scott PJH, Kilbourn MR.   +7 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

Proximity Engineering of Fe‒N4 Twins for Oriented Generation of Singlet Oxygen for Hospital Wastewater Treatment

Angewandte Chemie, EarlyView.
Precise modulation of Fe–N4 site distances constructs spin‐regulated Fe–N4 twins, triggering a volcano‐type Fenton‐like activity and promoting oriented singlet oxygen generation. The twin‐site catalyst enables highly selective and efficient hospital wastewater purification with simultaneous pharmaceutical degradation and disinfection under low ...
Xinhao Wang, Zhaokun Xiong, Shuai Yang, Hongyu Zhou, Yanbiao Shi, Zelin Wu, Bingkun Huang, Lei Yang, Chuan‐Shu He, Xiaoguang Duan, Bo Lai   +10 more
wiley   +2 more sources