Results 51 to 60 of about 1,573 (220)

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

Remote Desaturation of Unprotected Amines and C─H Amination of Alkanes by Polarity‐Matched N‐Radical Cations

Angewandte Chemie, EarlyView.
Highly electrophilic N‐radical cations enable efficient and selective H‐atom transfer (HAT) of unprotected amines. In this exceedingly practical strategy, simple CuCl catalyzes an interrupted Hofmann–Löffler–Freytag (HLF) reaction to afford δ desaturated amines, aza‐heterocycles, and C─H aminated alkanes without protecting groups.
Pavitra Laohapaisan, Ross M. Dare, Meredith L. Rudich, Jacob J. A. Garwood, Siyuan Gong, R. Thomas Simons, David A. Nagib   +6 more
wiley   +2 more sources

Automated generative process synthesis via transformer‐based dual‐loop simulation and optimization

AIChE Journal, EarlyView.
Abstract This study presents a novel framework for automated generative process synthesis, addressing the complexity of simultaneously optimizing discrete topologies and continuous operating variables. To overcome conventional superstructure limitations, we propose a dual‐loop architecture integrating generative transformers with rigorous process ...
Yeong Woo Son, Chan Kim, Ji Hun Pak, Hain Lee, Jong Min Lee   +4 more
wiley   +1 more source

Iterative Synthesis of Pyrene–Coronene Molecular Graphene Nanoribbons

Angewandte Chemie, EarlyView.
An iterative approach delivers a new family of undoped, cove‐edged graphene nanoribbons with lengths up to 9.1 nm that exhibit both molar absorptivity and fluorescence brightness values on the order of 105 M−1 cm−1 and an intrinsic charge‐carrier mobility of 475 ± 32 cm2 V−1 s−1.
Miguel A. Medel, Guanzhao Wen, Adrián Morón‐Blanco, Mischa Bonn, Hai I. Wang, Manuel Melle‐Franco, Aurelio Mateo‐Alonso   +6 more
wiley   +2 more sources

One Molecular Platform, Three Distinct Narrowband Organoboron TADF Emitters: A Divergent One‐Pot Strategy From Green to Red

Angewandte Chemie, EarlyView.
One platform–three emitters: Divergent one‐pot borylation of a single indolocarbazole platform exploits competing mono‐ and double‐borylation pathways to generate three spectrally distinct organoboron MR‐TADF emitters spanning green to red, enabling color‐tunable narrowband OLEDs with external quantum efficiencies over 30%.
Jun Hyeon Lee, Minlang Yang, Takuma Yasuda   +2 more
wiley   +2 more sources

1,5-Induction in reactions between 2-alkoxy-(2-tributylstannylethylidene)cyclohexanes and aldehydes

Journal of the Brazilian Chemical Society, 2001
2-Methoxy(2-tributylstannylethylidene)cyclohexane 16 undergoes stereoselective transmetalation on treatment with tin(IV) chloride to generate the allyltin trichloride 19 which reacts with aldehydes to give the (Z)-(3-hydroxyalkylidene)-2 ...
Kumar Poonam, Thomas Eric J., Tray Daniel R.   +2 more
doaj  

Dyotropic Rearrangement of Hypervalent Iodine Species: Migrative Heterofunctionalization of Quaternary Carbons

Angewandte Chemie, EarlyView.
1,2‐Aryl migration involving in situ‐generated alkyl iodine(III) species proceeds through a previously unrecognized 1,2‐C/I(III) dyotropic rearrangement. Migratory aryl fluorination, acetoxylation, and alkoxylation of 2‐alkyl‐2‐aryl‐3‐iodopropanoates provide α‐heterofunctionalized products, accompanied by aryl migration from the α‐ to the β‐position ...
Chen‐Xu Liu, Qian Wang, Matthew D. Wodrich, Jieping Zhu   +3 more
wiley   +2 more sources

Borylcyclopropanes: Synthetic Strategies and Applications

Angewandte Chemie, EarlyView.
Borylcyclopropanes (cyclopropanes bearing a boron substituent) sit at the intersection of two privileged frameworks in synthesis. This review provides the first exhaustive survey of their chemistry, spanning metal–carbene, nucleophilic cyclization, radical, hydroboration, and C─H activation routes, and documenting applications in medicinal chemistry ...
Aiza A. Butt, Joseph M. Ready
wiley   +2 more sources

Cycloazulenylen

Angewandte Chemie, EarlyView.
Ein ausschließlich aus Azulen‐Untereinheiten aufgebauter gespannter Makrocyclus mit der Bezeichnung [6]Cycloparaazulenylen ([6]CPA) wird vorgestellt. Der Makrocyclus weist für ein Azulensystem eine bemerkenswert kleine HOMO–LUMO‐Energielücke, eine durch die Ringspannung hervorgerufene bathochrome Verschiebung der Absorption sowie ein ungewöhnliches ...
Clara Douglas, Josefine Sprachmann, David Dunlop, Joël Schlecht, Jörg Neudörfl, Tommy Wachsmuth, Julian Frost, Tomáš Slanina, Oliver Dumele   +8 more
wiley   +1 more source

Unbiased Structure Prediction of Sophisticated Cage Structures

Angewandte Chemie, EarlyView.
We introduce the software and workflow for automated, unbiased exploration of all possible connectivities of a given set of building blocks and their stoichiometry to predict stable cage structures. ABSTRACT Cage structure prediction has made significant strides by generating structures based on what the community has seen before.
Andrew Tarzia, Giovanni M. Pavan
wiley   +2 more sources