Results 101 to 110 of about 5,422 (241)

Limitations of Foundation Models in Energy Materials Simulations: A Case Study in Polyanion Sodium Cathode Materials

Advanced Intelligent Discovery, EarlyView.
Several simulation techniques are used to explore static and dynamic behavior in polyanion sodium cathode materials. The study reveals that universal machine learning interatomic potentials (MLIPs) struggle with system‐specific chemistry, emphasizing the need for tailored datasets.
Martin Hoffmann Petersen, Chiku Parida, Jonas Busk, Jin Hyun Chang, Arghya Bhowmik, Juan Maria Garcia Lastra   +5 more
wiley   +1 more source

Virtual machine scheduling strategy based on dual-speed and work vacation mode and its parameter optimization

Tongxin xuebao, 2017
Due to the increasingly strict environmental standards,high pollution and high energy consumption have become the significant factors restricting the development of cloud data centers (CDC).Under the premise of guaranteeing the quality of service (QoS ...
Shun-fu JIN, Shan-shan HAO, Bao-shuai WANG   +2 more
doaj   +2 more sources

Ferritin Iron Mineralisation: Route of Fe3+ Transfer From the Ferroxidase Centre to the Inner Cavity of Human H‐Chain Ferritin

Angewandte Chemie, EarlyView.
Proposed mechanism for Fe3+ transport from the FoC (sites 1 and 2) of human H‐chain ferritin following oxidation of the di‐Fe2+ form. Glu61, aided by the flexibility of its sidechain, plays a key role in coordinating Fe3+ at three sites (3, 4 and 5) that mark out the transit route.
Zinnia Bugg, Justin M. Bradley, Andrew M. Hemmings, Nick E. Le Brun   +3 more
wiley   +2 more sources

Reliability Analysis and Machine Learning Prediction for a Repairable Load-Sharing K-Out-of-N + W: G Power Supply System

IEEE Access
Based on a power supply system, a repairable K-out-of- $N+W$ : G system with c repairmen and warm spares is considered, where each repairman asynchronously takes multiple working vacations and vacation interruption policy.
Shan Gao
doaj   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

On the Ability of Bismuth to Couple Weakly Coordinating Anions

Angewandte Chemie, EarlyView.
Motivated by the growing number of catalytic processes based on high‐valent Bi, we investigated in silico the reductive elimination step responsible for the coupling of weakly coordinating anions. Relativistic contributions appeared to be decisive to the electronic description of the intermediates involved in this process.
Lucas Mele, Reena Balhara, Dimitrios A. Pantazis, Josep Cornella   +3 more
wiley   +2 more sources

Lost in aggregation? On the importance of local food price data for food poverty estimates

American Journal of Agricultural Economics, EarlyView.
Abstract This paper explores within‐country variations in food price dynamics and food poverty estimates by employing local market price data and national consumer price index (CPI) data. Our results show that national CPI data may be useful for approximating national trends but they fail to detect and identify spatial variations in local trends, which
Stephan Dietrich, Valerio Giuffrida, Bruno Martorano, Georg Schmerzeck, Marco Tiberti   +4 more
wiley   +1 more source

Isolation of a Highly Reactive CBNC Heterocumulene via Azidoborylene Photolysis: Facile Access to a Crystalline Dioxaborirane

Angewandte Chemie, EarlyView.
Azidoborylene photolysis results in the isolation of a reactive C═B═N═C heterocumulene bearing an ambiphilic boron centre. Addition of 3O2 to this species results in the clean conversion to a unique example of a dioxaborirane. ABSTRACT Oxidation of the formal boron(0) complex MeCAAC2B in the presence of tetrabutylammonium azide leads to the formation ...
Hayley King, Vignesh Pattathil, William Kennedy, Robert K. Szilagyi, Conor Pranckevicius   +4 more
wiley   +2 more sources

Queueing modeling and optimization of hybrid electric vehicle infrastructures using evolutionary algorithms

International Journal of Thermofluids
The charging infrastructure for hybrid electric vehicles (HEVs) is essential for sustainable transportation, however, such systems experience challenges due to inconsistent operating patterns.
Shreekant Varshney, Manthan Shah, Bhasuru Abhinaya Srinivas, Mayank Gupta, Kaibalya Prasad Panda   +4 more
doaj   +1 more source

Using photovoice to understand community perceptions of firearm risks and protective factors among Asian Americans

American Journal of Community Psychology, EarlyView.
Abstract This study used photovoice methodology to explore Asian Americans' perspectives on the root causes and protective factors of firearm violence in their communities. Photovoice provided a participatory platform for community members to document lived experiences and identify priorities for change.
Tsu‐Yin Wu, Szu‐Hsien Chen, Xining Yang, Ken Resnicow, Hsing‐Fang Hsieh   +4 more
wiley   +1 more source