Results 51 to 60 of about 468,328 (285)

Quantum‐Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion‐Scale

Advanced Science, EarlyView.
Quantum‐trained AI links molecular substructures to frontier‐orbital energetics and enables interpretable screening across nearly one billion GDB‐13 molecules. By combining fragment‐ and ring‐level insights with donor–acceptor energy alignment against ITIC, the framework narrows an immense chemical space to a small set of promising candidates and ...
Yeongnam Ko, Se Jin Kim, Ki Chul Kim
wiley   +1 more source

Synthesis of Large‐ and Medium‐Sized Heterobiaryl Atropisomeric Rings and Atropopeptides by Catalytic Intramolecular SNAr

Angewandte Chemie, EarlyView.
Catalytic, intramolecular N‐heterocycle arylation by nucleophilic aromatic substitution (SNAr) is now available for synthesis of highly strained macrocycles and medium‐sized heterobiaryl atropisomeric rings, including atropopeptides. Key to the approach is the ability to generate a strong base catalytically, taking advantage of base‐embedding ...
Alireza Abbasi Kejani, Paritosh Dey, Nicholas H. Stillman, Daniel M. Andrade, Michal Šimek, Martin Dračínský, Daniel Bím, Paulo H. S. Paioti   +7 more
wiley   +2 more sources

Toxicity of formaldehyde, and its role in the formation of harmful and aromatic compounds during food processing

Food Chemistry: X
Formaldehyde is a highly reactive compound known to pose several health risks, including carcinogenic, neurotoxic, reproductive, allergic, immunological, genetic, and respiratory toxicity.
Xiaoyan Sun, Chunmin Yang, Weiyue Zhang, Jie Zheng, Juanying Ou, Shiyi Ou   +5 more
doaj   +1 more source

Synthesis, antioxidant activity, and HPLC enantioseparation of aryloxyaminopropanols derived from naphthalen-2-ol

European Pharmaceutical Journal, 2023
The present work describes the synthesis, physico-chemical characteristics, antioxidative properties, and high-performance liquid chromatography (HPLC) enantioseparation of novel, potentially bioactive aryloxyaminopropanols – derivatives of naphthalen-2 ...
Čižmáriková R., Habala L., Valentová J., Némethy A., Bruchatá K, Hroboňová K.   +5 more
doaj   +1 more source

Supercapacitor Safety: Overcharge‐Induced Failure Mechanisms in Electrochemical Double‐Layer Capacitors

Advanced Science, EarlyView.
Time‐resolved synchrotron radiography reveals the internal evolution of electrochemical double‐layer capacitors under abusive overcharge. EDLCs are shown to follow a thermally driven failure pathway involving electrolyte decomposition, gas generation, and structural collapse, distinct from chemically driven thermal runaway effects of Lithium‐ion ...
Thomas Dore, Inez Kesuma, Abdus S. Ali, Jonas Pfaff, Yuxiao Jin, Rosalie Hamill, Mark Buckwell, Hamish Reid, Thomas Finco, Zeyu Sun, Yuanze Li, Sebastian Schopferer, Siegfried Nau, Nils Böttcher, Henning Markötter, Alexander J. E. Rettie, James Robinson, Paul R. Shearing, Alexander Rack, Thomas S. Miller   +19 more
wiley   +1 more source

Tailoring Structure–Property Relationships in π‐Conjugated Heterocyclic Poly(arylene alkylene) Anion‐Exchange Membranes for High‐Performance Water Electrolysis

Advanced Science, EarlyView.
From passive to active ion transport: π‐conjugated heterocycles reconfigure the hydration environment and microphase morphology of p‐terphenyl‐based anion‐exchange membranes, enabling fast hydroxide transport and high‐performance water electrolysis. ABSTRACT Anion‐exchange membrane water electrolysis (AEMWE) is a promising technology for sustainable ...
Qian Wang, Riyang Huang, Wenzhe Zhao, Si Chen, Yunpeng Guo, Yang Wu, Yun Zhao, Patric Jannasch, Jingshuai Yang   +8 more
wiley   +1 more source

A 3D Multitask Graph Neural Network Framework for Ames Mutagenicity Prediction

Advanced Intelligent Discovery, EarlyView.
Our proposed multitask graph neural network model has a high predictive accuracy for Ames mutagenicity. By operating directly on molecular graph representations instead of traditional molecular descriptors, and predicting strain‐specific results, the model outperforms most existing benchmarks.
Abigail E. Teitgen, Eugenia Ulzurrun, Nuria E. Campillo, Eduardo R. Hernández   +3 more
wiley   +1 more source

The effect of using different types and rates of onion‐water extract in meatball production on the formation of heterocyclic aromatic amines

, 2019
BACKGROUNDThe effect of using different types (yellow, white and purple) and rates (0.25%, 0.50% and 0.75%) of onion-water extract in meatball production on the various quality criteria of meatballs and the formation of heterocyclic aromatic amines (HCAs)
NURAY, Meryem, ÖZ, Fatih, Meryem Nuray, Fatih Oz   +3 more
core   +1 more source

Photoinduced Deaminative Borylation of Unactivated Aromatic Amines Enhanced by CO2 [PDF]

, 2021
Herein, direct unactivated C-N borylation of aromatic amines by a photocatalyst was achieved under mild and metal-free conditions. The C-N borylation of aromatic amines with bis(pinacolato)diboron (B2pin2) proceeded in the presence of a pyrene catalyst ...
Yoichiro, Kuninobu, Akira, Shiozuka, Kohei, Sekine   +2 more
core   +2 more sources

Derivatives of Isoindoline, Synthesis and Biological Activity. I. Natural and Synthetic Derivatives of Isoindoline [PDF]

Kemija u Industriji, 2014
Derivatives of isoindolines are a group of nitrogen heterocyclic compounds that are less represented in scientific literature than other heterocyclic compounds containing the nitrogen atom.
Sović, I., Karminski-Zamola, G.
doaj   +1 more source