Results 191 to 200 of about 241,984 (318)

Molecular Design and Interfacial Functions of Self‐Assembled Monolayers for Perovskite and Tandem Solar Cells

Advanced Energy Materials, EarlyView.
We identify two decisive levers for SAM interfaces: molecular design (carboxylic acid‐based, phosphonic acid, other anchoring chemistries, and polymeric SAMs) and mixing routes (co‐assembly, in situ assembly, pre‐ and post‐treatment). Coordinated tuning of headgroups and assembly pathways optimises energy alignment and film formation, suppresses ...
Jiaxu Zhang, Bochun Kang, Feng Yan
wiley   +1 more source

Lucigenin: a strongly oxidizing dicationic photocatalyst for the direct azolation of arenes. [PDF]

Chem Sci
Matei A, Roure B, Chen X, Beil SB, Feringa BL.   +4 more
europepmc   +1 more source

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

How fluorine substituents strengthen aryl C-H bonds. [PDF]

Chem Sci
Santos Oliveira DA, Rodrigues Silva D, Braga AAC, Fonseca Guerra C, Perutz RN, Eisenstein O, Bickelhaupt FM.   +6 more
europepmc   +1 more source

Molecular Design Strategies for High‐Voltage Organic Cathodes

Advanced Energy Materials, EarlyView.
This work proposes molecular engineering strategies for high‐voltage organic cathode materials for Li‐ion batteries: (1) increase Li‐O coordination number (CN), (2) achieve a greater increase in aromaticity upon reduction (∆Aromaticity), and (3) add an electron‐withdrawing group (EWG), through a combined experimental and computational study on reported
Sungil Hong, Alae Eddine Lakraychi, Artur Lyssenko, Abhishek Ashwin Panchal, Harshan Reddy Gopidi, Pieremanuele Canepa, Rafael Gómez‐Bombarelli, Yan Yao, Rajeev Surendran Assary   +8 more
wiley   +1 more source

Phase Transition Thermodynamics of Organic Semiconductors 1,3-Bis(9H-carbazol-9-yl)benzene, 1,3,5-Tri(9H-carbazol-9-yl)benzene, 1,3,5-Tris(diphenylamino)benzene, and 1,3,5-Tris[(3-methylphenyl)phenylamino]benzene. [PDF]

Molecules
Notfullin AA, Bolmatenkov DN, Sokolov AA, Balakhontsev IS, Khisamiev MB, Solomonov BN, Yagofarov MI.   +6 more
europepmc   +1 more source

Pyridine‐Isomerism‐Driven Spin Engineering at a COP‐Fe3O4 Interface for High‐Performance Oxygen Reduction Electrocatalysis

Advanced Energy Materials, EarlyView.
Strategically adjusting the pyridine nitrogen position in the polymer matrix (pyridine isomerism) intensifies its interaction with embedded Fe3O4 nanocrystals. This enhanced interaction induces a spin‐state transition in Fe from low‐spin to intermediate‐spin, accompanied by refined d‐orbital properties.
Ruiqi Cheng, Xiaodong Lin, Qi Li, Yueying Chu, Xia Li, Huihuang Fang, Lin Zeng, Xinlin Hong, Alexandru Vlad, Guangchao Li, Feng Deng, Kwok‐yin Wong   +11 more
wiley   +1 more source

Glucosinolate and Isothiocyanate Profiles in Different Varieties of Raphanus sativus Seed via Multivariate Data Analysis

AgriFood: Journal of Agricultural Products for Food, EarlyView.
Through HPLC–MS/MS analysis and multivariate statistics, raphani semen (RS) varieties with high functional components were screened. The white raphani semen “Xuebawang” was identified as ideal for further study due to its high bioactive content: glucoraphenin (9010.27 mg/100 g), glucoraphanin (1027.76 mg/100 g), sulforaphane (66.14 mg/100 g), and ...
Yonghua Li, Dongmei Lin, Peng Wu, Rui Gao, Jingxiu Bi, Yuying Jiang, Tong Zhao, Xuexia Yuan, Jianhan Xu, Pingxiang Liu, Yutao Wang   +10 more
wiley   +1 more source

Chronic lymphatic leukaemia in a worker with a long-term occupational exposure to petroleum product mixtures: a case report. [PDF]

Arh Hig Rada Toksikol
Bućan D, Bućan I.
europepmc   +1 more source

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