Results 181 to 190 of about 20,100 (287)

A new drag and lift correlation for spherocylinders from fully resolved Immersed Boundary Method

AIChE Journal, EarlyView.
Abstract Many industrial processes deal with non‐spherical particles, e.g., mineral mining and biomass conversion. It is crucial to understand the particles' hydrodynamics to control and optimize these processes. To extend the current state‐of‐the‐art from arrays of spherical particles to spherocylindrical particles, we performed extensive particle ...
A. H. Huijgen, Y. Sterkenburgh, Y. Tang, N. G. Deen, M. W. Baltussen   +4 more
wiley   +1 more source

Synergistic cation-facet effects boost alkaline hydrogen evolution kinetics on stepped Pt surfaces. [PDF]

Commun Chem
Zhang Q, Sun P, Li H, Duan Z.
europepmc   +1 more source

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

Advanced Intelligent Discovery, EarlyView.
This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +1 more source

Methodological Frameworks for Computational Electrocatalysis: From Theory to Practice. [PDF]

Small Methods
Re Fiorentin M, Bianchi MG, Christiansen MAH, Ciotti A, Risplendi F, Wang W, Jónsson EÖ, Jónsson H, Cicero G.   +8 more
europepmc   +1 more source

CrossMatAgent: AI‐Assisted Design of Manufacturable Metamaterial Patterns via Multi‐Agent Generative Framework

Advanced Intelligent Discovery, EarlyView.
CrossMatAgent is a multi‐agent framework that combines large language models and diffusion‐based generative AI to automate metamaterial design. By coordinating task‐specific agents—such as describer, architect, and builder—it transforms user‐provided image prompts into high‐fidelity, printable lattice patterns.
Jie Tian, Martin Taylor Sobczak, Dhanush Patil, Jixin Hou, Lin Pang, Arunachalam Ramanathan, Libin Yang, Xianyan Chen, Yuval Golan, Xiaoming Zhai, Hongyue Sun, Kenan Song, Xianqiao Wang   +12 more
wiley   +1 more source

User-Defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces. [PDF]

J Chem Theory Comput
Mattoso S, Yang J, Deißenbeck F, Abdelkawy A, Freysoldt C, Wippermann S, Todorova M, Neugebauer J.   +7 more
europepmc   +1 more source

Deep Learning‐Assisted Design of Mechanical Metamaterials

Advanced Intelligent Discovery, EarlyView.
This review examines the role of data‐driven deep learning methodologies in advancing mechanical metamaterial design, focusing on the specific methodologies, applications, challenges, and outlooks of this field. Mechanical metamaterials (MMs), characterized by their extraordinary mechanical behaviors derived from architected microstructures, have ...
Zisheng Zong, Pu Wen, Zhiping Chai, Dunxuan Wu, Han Ding, Zhigang Wu   +5 more
wiley   +1 more source

SurfNet: Reconstruction of Cortical Surfaces via Coupled Diffeomorphic Deformations. [PDF]

IEEE Trans Med Imaging
Zheng H, Li H, Fan Y.
europepmc   +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

Coordinate aware implicit neural representation for UAV small object detection. [PDF]

PLoS One
Yang Y, Wan T, Guo L, Zhang M.
europepmc   +1 more source