Results 141 to 150 of about 12,698 (302)

Asymmetric Multi‐Site Ion Exchange in Porous Carbon Electrodes

Advanced Energy Materials, EarlyView.
A lognormal‐distribution 2D EXSY NMR framework uncovers the full spectrum of ion dynamics in hierarchical porous carbons, bridging fast surface exchange and confined in‐pore transport—establishing structure–transport relationships for next‐generation energy storage, gas storage, and ion removal materials.
Henry R. N. B. Enninful, Marius Hermesdorf, Muhammad Abdullah Khan, Desirée Leistenschneider, Martin Oschatz, Rustem Valiullin   +5 more
wiley   +1 more source

Equivariant Mathai-Quillen Formalism

, 2021
 Equivariant localization is a technique can be used to reduce the dimensionality of integral for the manifold with a Lie group action on. Such technique can beapplied to simply the calculation of path integral with certain type of symmetries.In this ...
Hao, Yu
core  

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

ANGULAR MOMENTUM LADDER OPERATOR FORMALISM FOR LINEAR MOLECULES

, 1973
Author Institution: National Bureau of StandardsBecause molecule-fixed components of the total angular momentum operator for linear molecules do not obey angular momentum commutation relations (either with or without the anomalous sign of i).
Hougen, Jon T.
core  

SigmaFormer: Augmenting transformer encoders with COSMO sigma profiles for pure component property prediction

AIChE Journal, EarlyView.
Abstract Transformer‐based molecular models pretrained on SMILES strings demonstrate strong performance in property prediction. However, these model often lack explicit integration of molecular surface charge distributions that govern intermolecular interactions such as hydrogen bonding and polarity.
Tae Hyun Kim, Silabrata Pahari, Joseph Sang‐Il Kwon   +2 more
wiley   +1 more source

π‐Enlargement in Porphyrin Macrocycles at Interfaces

Angewandte Chemie, EarlyView.
On‐surface synthesis of a 20‐π free‐base expanded porphyrin, by depositing onto a hot Ag(111) substrate an 18‐π free‐base precursor equipped with ‐CF3 functional groups ABSTRACT Porphyrins are essential heteroatomic macrocycles, fundamental to both biological systems and advanced technology.
Ana Barragán, Elena Pérez‐Elvira, Alba García‐Frutos, Diego J. Vicent, Pingo Mutombo, Koen Lauwaet, José M. Gallego, Rodolfo Miranda, José I. Urgel, Aurelio Gallardo, Nazario Martín, David Écija   +11 more
wiley   +2 more sources

Potential energy landscape formalism for quantum molecular liquids

Communications Chemistry
The potential energy landscape (PEL) formalism is a powerful tool within statistical mechanics to study the thermodynamic properties of classical low-temperature liquids and glasses.
Ali Eltareb, Yang Zhou, Gustavo E. Lopez, Nicolas Giovambattista   +3 more
doaj   +1 more source

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

Functional Determinants in the Path Integral Formalism

, 2010
https://rdc.reed.edu/v1/resources/3a9b0762-9d96-4eda-af79-b4f9ad292ba2/thumb/128.jpgThis thesis provides an introduction to thefunctional determinant, a generalization of the usual matrix determinant, and investigates the use of a contour integral ...
Sumner, Justin
core  

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