Results 91 to 100 of about 169 (151)

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

A New Metal‐Ester Bonding Motif for the Synthesis of Hybrid Molecular Catalysts on Metal Oxide Supports Leads to Tunable Reactivity

Angewandte Chemie, EarlyView.
This work reports a new metal–ester bonding strategy for anchoring molecular catalysts to metal oxide supports, achieving exceptionally high surface loadings. Catalyst reactivity is predictably tuned by the support's properties, enabling control over electronic behavior and reaction pathways, thus opening new possibilities for designing highly ...
Joseph J. Kuchta III, Sarah M. Moody, Alexia M. Bradbury, D. M. S. C. Dissanayake, Laura C. Maybach, Santosh K. Balijepalli, John R. Regalbuto, Aaron K. Vannucci   +7 more
wiley   +2 more sources

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

Synthesis of Cyclopropene‐Modified Fatty Acids Allows Single‐Cell Quantification of Uptake by Immune Cells

Angewandte Chemie, EarlyView.
Cyclopropene fatty acids have been made that allow the study of fatty acid uptake in complex mixtures of immune cells with single cell resolution and combined with metabolic and proteomic analysis so that for the first time nutrient uptake can be correlated to the phenotype of single immune cell.
Luuk Reinalda, Graham A. Heieis, Laura Bogue Edgerton, Kristine Bertheussen, Diana Torres‐García, Marouane el Boujadayni, Kas Steuten, Jeroen M. Punt, Wouter P. F. Driever, Connor Corrigan, Xinyuan Wang, Bart Everts, David Finlay, Mario van der Stelt, Sander I. van Kasteren   +14 more
wiley   +2 more sources

Mechanisms of Alkali Ionic Transport in Amorphous Oxyhalides Solid State Conductors

Advanced Energy Materials, EarlyView.
Large‐scale machine learning‐based molecular dynamics simulations are used to investigate isovalent amorphous oxyhalides, revealing a remarkable chemically independent ionic conductivity. A rigorous analysis of alkali residence times across different metal–anion environments identifies divalent anions as key diffusion bottlenecks.
Luca Binci, KyuJung Jun, Bowen Deng, Gerbrand Ceder   +3 more
wiley   +1 more source

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Mechanochemistry Meets Catalysis: Metal Complexes for Greener Organic Transformations

Angewandte Chemie, EarlyView.
Mechanochemistry is redefining metal catalysis by controlling catalyst formulation, speciation, and deployment. This Review shows how milling, LAG, RAM, and TSE enable rapid metal‐complex assembly, distinctive catalytic manifolds, and scalable synthesis beyond solution chemistry.
Sourav Behera, Francesco Basoccu, Andrea Porcheddu   +2 more
wiley   +2 more sources

Photocatalytic Lignin Depolymerization and Cross‐Coupling With Alcohols to Produce Unsymmetric Aromatic Diols

Angewandte Chemie, EarlyView.
A photocatalytic approach for efficient one‐pot direct lignin depolymerization and subsequent cross‐coupling with alcohols for the production of unsymmetrical aromatic diols has been demonstrated. ABSTRACT Conversion of lignin into chemical products typically involves two separate steps, such as depolymerization and subsequent upgrading of monomers ...
Hongji Li, Jialing Ma, Xiaoling Wan, Yumei Liu, Chaofeng Zhang, Xiaoqin Si, Xiaojun Shen, Rajenahally V. Jagadeesh   +7 more
wiley   +2 more sources

Photocatalytic Transfer Hydrogenation Using Plastic Hydrolysates as Hydrogen Donor

Angewandte Chemie, EarlyView.
Plastic waste is transformed into functional amines via solar‐driven transfer hydrogenation. Soluble monomers from acid hydrolysis of waste polymers serve as a hydrogen (electron/proton)donors in the selective reduction of nitroarenes using a visible light active photocatalyst consisting of cobalt promoted molybdenum disulfide integrated in cyanamide ...
Papa K. Kwarteng, Afreen H. Naceruddin, Erwin Reisner   +2 more
wiley   +2 more sources

Direct δ‐Lactone Synthesis From Free Alcohols via Photoinduced δ‐C(sp3)–H Carbonylation in Flow

Angewandte Chemie, EarlyView.
Herein, we have developed a photo‐flow platform for the δ‐C(sp3)─H carbonylative lactonization of free alcohols with carbon monoxide. The transformation integrates alkoxyl radical generation, selective 1,5‐HAT, CO incorporation, and radical–polar crossover to enable direct access to δ‐lactones from simple alcohol precursors.
Prakash Chandra Tiwari, Runkang Liu, Timothy Noël   +2 more
wiley   +2 more sources