Results 181 to 190 of about 366,297 (354)

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

LOGIC FORMAL AND IN(?)FORMAL

Logiko-filosofskie studii, 2016
В статье обосновывается положение о том, что область знания, имеющую своим предметом исследование аргументативного дискурса, не корректно называть неформальной логикой. Это раздел логики, которая по сути своей всегда формальна.
openaire   +1 more source

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

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

Unifying Scaling Relations and Multiple Reaction Mechanisms for Screening Transition Metal‐Doped Co3O4 for Oxygen Evolution Reaction

Angewandte Chemie, EarlyView.
Doped Co3O4 climbs a mechanistic volcano: transition‐metal substitution reshapes the OER activity landscape, while multiple competing reaction mechanisms govern the volcano trends across different dopants. ABSTRACT Accelerating the discovery of oxygen‐evolution reaction (OER) catalysts requires high‐throughput screening strategies combining descriptor ...
Kapil Dhaka, Hatem M. A. Amin, Davide Beschi, Dana Schellenburg, Benjamin Mockenhaupt, Stephan Barcikowski, Stephan Schulz, Kai S. Exner   +7 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

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

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

A Unifying Approach to Self‐Organizing Systems Interacting via Conservation Laws

Advanced Intelligent Discovery, EarlyView.
The article develops a unified way to model and analyze self‐organizing systems whose interactions are constrained by conservation laws. It represents physical/biological/engineered networks as graphs and builds projection operators (from incidence/cycle structure) that enforce those constraints and decompose network variables into constrained versus ...
F. Barrows, G. Zhang, S. Anand, Z. Chen, J. Lin, A. Desai, S. Martiniani, F. Caravelli   +7 more
wiley   +1 more source

Selective Nitrate Transmembrane Transport Through Adaptive Weak C─H Bonding Cyanostilbene Water Channels

Angewandte Chemie, EarlyView.
Here we demonstrate that weak HB CH donor cyanostilbenes promote water/ion transport through their ability to form less‐ordered transient water channels within the lipid bilayer with increased water permeability and NO3−/ Cl− selectivity. ABSTRACT Transmembrane water transport strongly depends on how dynamic, translocating water clusters are stabilized
Ioan Stroia, Dan‐Dan Su, Yuhao Li, Niculina Hadade, Ion Grosu, Arie van der Lee, Mihail Barboiu   +6 more
wiley   +2 more sources