Results 131 to 140 of about 49,371 (261)

Curvature‐Controlled Field Effect Enables Thermal Localization for Low‐Temperature C─F Bond Activation

Advanced Science, EarlyView.
High‐curvature γ‐Al2O3 nanoneedles concentrate heat into nanoscale hotspots under identical external heating, amplifying local temperature and accelerating CF4 decomposition. By linking curvature‐induced thermal localization to lower apparent activation barriers and enhanced intermediate formation, this work reveals geometry as a powerful design ...
Hang Zhang, Jialin Zheng, Xiaojian Wang, Hao Yu, Diya Xie, Wenjie Luo, Minghui Yang, Kang Liu, Yuxia Duan, Zhang Lin, Liyuan Chai, Emiliano Cortés, Min Liu   +12 more
wiley   +1 more source

Morton Code-Based Geometry-Adaptive Surface Reconstruction. [PDF]

J Imaging
Huang Z, Fan R, Miao Y.
europepmc   +1 more source

Automating Chemical Reasoning in High‐Throughput Phase Identification With a Probabilistic, LLM‐Guided Framework

Advanced Science, EarlyView.
Autonomous laboratories can now synthesize materials faster than experts can interpret the resulting diffraction data. A probabilistic framework combines refinement‐fit metrics with large language model‐derived chemical reasoning to rank competing phase interpretations and flag those unsuitable for autonomous use.
Olympia Dartsi, Lauren N. Walters, Amalie E. Trewartha, Steven B. Torrisi, Amanda Volk, Liam Joyce, Gerbrand Ceder, Anubhav Jain   +7 more
wiley   +1 more source

Implicit 3D geological modeling method based on expert knowledge constraints: A case study from the Songshugang Mining District, Hengfeng County, Jiangxi Province, China. [PDF]

PLoS One
Jin W, Wu Z, Xu Z, Li H, Li B, Guo F, Zhang Z, Ma F, Li H, Lu P.   +9 more
europepmc   +1 more source

A Generative Neuro‐Symbolic AI for Protein Sequence Design

Advanced Science, EarlyView.
We introduce EffieDes, a neuro‐symbolic framework coupling deep learning‐based fitness landscape parameterization with exact automated reasoning. Unlike greedy sampling, EffieDes identifies sequences that globally optimize fitness while satisfying intricate design constraints.
Marianne Defresne, Delphine Dessaux, Samuel Buchet, Lucie Barthe, Liza Ammar‐Khodja, Bessam Azizi, Valentin Durante, Gianluca Cioci, Simon de Givry, Alain Roussel, Luis F. Garcia‐Alles, Thomas Schiex, Sophie Barbe   +12 more
wiley   +1 more source

Ultrafast Optoacoustics Reveals Intricate 3D Anisotropic Elasticity in Nanocrystalline Membranes

Advanced Science, EarlyView.
Ultrafast optoacoustic spectroscopy combined with a Sagnac interferometer enables non‐contact, simultaneous characterization of thickness and the full three‐dimensional anisotropic elastic constants in freestanding nanocrystalline copper membranes. By capturing gigahertz Lamb waves and zero‐group‐velocity resonances followed by SAFE‐GA inversion, the ...
Shuchang Zhang, Yi He, Guojie Luo, Jie Huang, Pak San Yip, Haoyu Cui, Wanglinhan Zhang, Zijian Wang, Lin Ye, Yang Lu, Zhongqing Su, Yehai Li   +11 more
wiley   +1 more source

Enhancing Molecular High-Pressure Simulations by Implicit Solvation. [PDF]

J Phys Chem A
Kißing N, Zeller F, Neudecker T.
europepmc   +1 more source

Multiscale Modelling of the Electrocatalysis of Microenzymes: Insights Into the Performance of Microperoxidase at an Aqueous/Graphene Interface and Their Exploitation to Improve Performance

Advanced Science, EarlyView.
A novel multiscale MD/DFT framework to elucidate microenzyme adsorption and electron transfer is reported. This method reveals distinct configurations for microperoxidase‐11 on graphene and those best suited for electron transfer. Rate constants align with the limited experimental data, establishing this framework as a tool for optimizing microenzyme ...
Milan Mijajlovic, Cheng Hu, Yuhui Sun, Matthew J. Penna, Meisam V. Kiamahalleh, Wenrong Yang, Mark J. Biggs   +6 more
wiley   +1 more source

Effect of Electrode Potential on Oxygen Adsorption and Electronic Structure on WC (0001) Surface: An Implicit Solvent DFT Study. [PDF]

Materials (Basel)
Wang L, Wei J, Yin C, Liu Y, Bai F, Dong B.   +5 more
europepmc   +1 more source

A Closed‐Loop Framework for Inverse Design: Dynamic Training and Intelligent Optimization for Heterostructured Materials

Advanced Science, EarlyView.
To accelerate the inverse design of heterostructured metal matrix composites, a closed‐loop scientific machine learning framework integrates continual learning prediction with NSGA‐II‐PMCP optimization. The framework maps microstructural descriptors to strength, toughness, and modulus, expands high‐quality Pareto solutions, and guides experimentally ...
Zhiyan Zhong, Xueru Zheng, Xiao Zhou, Zhengheng Tao, Wan Han, Jingyi Pan, Dian Wu, Ning Gao, Lei Liu, Zhongyang Wang, Fanchao Meng, Tongxiang Fan   +11 more
wiley   +1 more source