Results 141 to 150 of about 55,122 (221)

Machine Learning‐Assisted Second‐Order Perturbation Theory for Chemical Potential Correction Toward Hubbard U Determination

Advanced Intelligent Discovery, EarlyView.
In this work, the Doubao large language model (LLM) is involved in the formula derivation processes for Hubbard U determination regarding the second‐order perturbations of the chemical potential. The core ML tool is optimized for physical domain knowledge, which is not limited to parameter prediction but rather serves as an interactive physical theory ...
Mingzi Sun, Tong Wu, Baian Chen, Zikang Li, Qiuyang Lu, Lu Lu, Hon Ho Wong, Cheuk Hei Chan, Bolong Huang   +8 more
wiley   +1 more source

The Promise and Challenges of Ammonia Electrosynthesis From Dinitrogen and Water Using an Electrochemical Palladium Membrane

Angewandte Chemie, EarlyView.
Electrosynthesis of ammonia from nitrogen gas and water at ambient temperature is demonstrated using a device equipped with an electrochemical palladium membrane, which provides exclusive selectivity for the transfer of protons between the aqueous water oxidation and non‐aqueous nitrogen reduction compartments.
Ngoc‐Trung Nguyen, Dinh‐Duong Pham, Duong T. H. Truong, Dijon A. Hoogeveen, Mazin Al‐Alawi, Thi Mung Vu, Koustav Banerjee, Sebastian O. Fürer, Peter Strasser, Hoang‐Long Du, Douglas R. MacFarlane, Alexandr N. Simonov   +11 more
wiley   +2 more sources

Faculty perspectives on open educational resources: A case study of a Hong Kong Higher Education Institution. [PDF]

PLoS One
Duan C, Wong BTM.
europepmc   +1 more source

From Word2Vec to Transformers: Text‐Derived Composition Embeddings for Filtering Combinatorial Electrocatalysts

Advanced Intelligent Discovery, EarlyView.
With the downstream filter held fixed, text‐derived composition representations produce distinct screening outcomes across 14 electrocatalyst libraries. Embedding model and composition encoding control the trade‐off between candidate reduction and preservation of the best measured current.
Lei Zhang, Markus Stricker
wiley   +1 more source

Ni-regulated electronic structure and interfacial kinetics in CoCr multi-component alloys enable efficient and durable hydrogen production. [PDF]

RSC Adv
Li Y, Zhang Q, Pan Y, Zhao R, Zhao D, Wu F.   +5 more
europepmc   +1 more source

Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers

Advanced Intelligent Systems, EarlyView.
Artificial intelligence is transforming the discovery of functional materials by linking synthesis, characterization, simulation, and design in unified workflows. Advances in machine learning, autonomous experimentation, and foundation models are accelerating innovation across energy, electronics, and biomedicine, while revealing new frontiers for ...
Cristiano Malica, Kostya S. Novoselov, Seongmin Kim, Yousung Jung, Silvana Botti, Miguel A. L. Marques, Tigany Zarrouk, Miguel A. Caro, Sanggyu Chong, Michele Ceriotti, Marivi Fernandez‐Serra, Sara Navarro‐Rodriguez, Aakash Ashok Naik, Janine George, Ömer Hasan Omar, Victor Trinquet, Gian‐Marco Rignanese, Andrey Ustyuzhanin, Sonia Conesa‐Boj, Juan Rojo, Minh‐Tuan Dau, Simon M.‐M. Dubois, Jean‐Christophe Charlier, Jose H. Garcia, Romain Gautier, Rachid Laref, Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Camilla Coletti, Antonio Rossi, Jan‐Lucas Uslu, Chiara Zanardi, Vincenzo Palermo, Wide Hogenhout, Natalia Konchakova, Peter Klein, Tejs Vegge, Stephan Roche   +38 more
wiley   +1 more source

Modulating Local Coordination in Single‐Atom Catalysts: From Fundamental Concepts to Emerging Breakthroughs in Electrocatalysis

Angewandte Chemie, EarlyView.
This review summarizes atomic‐level design strategies for single‐atom catalysts, emphasizing modulation of the local coordination environment, active‐site geometry, and metal‐support interactions to optimize catalytic activity and stability in electrocatalytic energy conversion applications.
Ashwani Kumar, Harun Tüysüz
wiley   +2 more sources

Hierarchical exfoliated MoS₂@Ti₃C₂T _<i>x</i> @α-Ni(OH)₂ as a highly efficient electrocatalyst for water splitting in acidic medium: experimental and DFT investigations. [PDF]

Nanoscale Adv
Upar DA, Fernandes SR, Maibam A, Hao D, Babarao R, Ghosh NN.   +5 more
europepmc   +1 more source

Accelerating Materials Discovery: A Review of Machine Learning in X‐Ray Absorption Spectroscopy

Advanced Intelligent Systems, EarlyView.
This review systematically details how machine learning transforms X‐ray absorption spectroscopy (XAS) analysis. It covers advanced deep learning architectures for structure‐spectra mapping and inverse tasks, while discussing key challenges like the simulation‐to‐reality gap.
Melaku Lake Tegegne, Haodong Yao, Liyuan Wu, Yihe Pang, Fazhi Qi, Lina Zhao   +5 more
wiley   +1 more source

Direct Solar Power‐Driven Durable Ammonia Electrosynthesis From Nitrate Under Fluctuating Voltage Conditions

Angewandte Chemie, EarlyView.
Isolated Sn sites on Cu(111) induce a highly asymmetric charge distribution, which promotes water dissociation, accelerates key intermediate hydrogenation, and suppresses competing hydrogen evolution. As a result, SnCu111 delivers NH3 Faradaic efficiencies above 90% over an 800 mV potential window and enables stable direct solar power‐driven NH3 ...
Xiaokang Wang, Jiankun Li, Liyun Wu, Sirui Tang, Chuangwei Liu, Jianping Yang, Qilong Wu, Xiangdong Yao, Jun Chen   +8 more
wiley   +2 more sources