Results 161 to 170 of about 743,578 (322)

CONSTRAINED HAMILTONIAN SYSTEMS

Quantization of Gauge Systems, 2020
A. Hanson, T. Regge, C. Teitelboim
semanticscholar   +1 more source

Atomically Dispersed Transition Metals on Holey Graphyne as an Efficient Electrocatalyst for Nitrogen Reduction Reactions

Advanced Energy and Sustainability Research, EarlyView.
Transition metal‐decorated holey graphyne (TM@hGY) catalysts are evaluated for electrochemical nitrogen reduction. Cr@hGY demonstrates exceptional catalytic activity with a limiting potential of −0.34 V, exhibiting high selectivity for ammonia synthesis and low hydrogen evolution, offering a promising strategy for efficient, sustainable ammonia ...
Mihir Ranjan Sahoo, Bilal Aladerah, Avijeet Ray, Nirpendra Singh   +3 more
wiley   +1 more source

Sequential Monte Carlo with likelihood tempering and parallel implementation for uncertainty quantification

AIChE Journal, EarlyView.
Abstract Bayesian estimation enables uncertainty quantification, but analytical implementation is often intractable. As an approximate approach, the Markov Chain Monte Carlo (MCMC) method is widely used, though it entails a high computational cost due to frequent evaluations of the likelihood function.
Tatsuki Maruchi, Tomoyuki Yajima, Yoshiaki Kawajiri   +2 more
wiley   +1 more source

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

Factorization Machine‐Based Active Learning for Functional Materials Design with Optimal Initial Data

Advanced Intelligent Discovery, EarlyView.
This work investigates the optimal initial data size for surrogate‐based active learning in functional material optimization. Using factorization machine (FM)‐based quadratic unconstrained binary optimization (QUBO) surrogates and averaged piecewise linear regression, we show that adequate initial data accelerates convergence, enhances efficiency, and ...
Seongmin Kim, In‐Saeng Suh
wiley   +1 more source

Beyond Hydrogen Bonding: π···π Stacking Directed Self‐Assembly of Carboxylic Acid Clusters in the Gas Phase

Angewandte Chemie, EarlyView.
A critical transformation from hydrogen‐bonded trimers to π–π stacked tetramers is unveiled by microwave spectroscopy, highlighting dispersion as a key force in directing carboxylic acid aggregation. ABSTRACT Carboxylic acids critically influence atmospheric chemistry by modulating acidity, new particle formation, and aerosol growth.
Jingling Hong, Melanie Schnell, Mingfei Zhou, Weixing Li   +3 more
wiley   +2 more sources

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

Intramolecular Charge‐Transfer Dopants Enable Isolated Triplet Excitons as Spin Qutrits in a Single Crystal

Angewandte Chemie, EarlyView.
Photoexcitation of an intramolecular charge‐transfer molecule doped into single crystals of a structurally similar host molecule results in well‐ordered, spectrally addressable, and orientation‐tunable triplet excitons that maintain coherence at elevated temperatures.
Yaoyao Han, Samuel B. Tyndall, Kathryn R. Peinkofer, Yuheng Huang, Ryan M. Young, Matthew D. Krzyaniak, Michael R. Wasielewski   +6 more
wiley   +2 more sources

Evolution of Physical Intelligence Across Scales

Advanced Intelligent Discovery, EarlyView.
By following the evolution of physical intelligence across scales, this article shows how intelligence arises from materials, structures, physical interactions, and collectives. It establishes physical intelligence as the evolutionary foundation upon which embodied intelligence is built.
Ke Liu, Tianyun Huang, Aming Li, Pengyu Lv, Tingting Qin, Wenhui Chen, Hui Wei, Huiling Duan   +7 more
wiley   +1 more source

Constructing the time independent Hamiltonian from a time dependent one

Open Physics, 2007
Dobrski Michał
doaj   +1 more source