Results 191 to 200 of about 38,165 (305)
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 +8 more
wiley +1 more source
Burstein-Moss-Driven Exciton Dynamics in Degenerately Doped ZnO Quantum Dots. [PDF]
J Phys Chem C Nanomater InterfacesSingh M +6 more
europepmc +1 more source
Advanced Intelligent Discovery, EarlyView.A machine learning method, opt‐GPRNN, is presented that combines the advantages of neural networks and kernel regressions. It is based on additive GPR in optimized redundant coordinates and allows building a representation of the target with a small number of terms while avoiding overfitting when the number of terms is larger than optimal.
Sergei Manzhos, Manabu Ihara
wiley +1 more source
Angewandte Chemie, EarlyView.Isolated Pd sites in a metallic Co matrix boost nitrate‐to‐ammonia conversion. Pd doping optimizes intermediate adsorption and reconstructs the interfacial microenvironment, promoting cation enrichment and a hydrogen‐down‐oriented water network. This dual modulation facilitates proton transfer and intermediate stabilization, enabling high ammonia ...
Qun He +6 more
wiley +2 more sources
Multimodal Learning with Rashomon Analysis for Battery Discharge Capacity Prediction
Advanced Intelligent Discovery, EarlyView.Multimodal fusion integrates composition, crystal‐structure, and radial‐distribution descriptors to predict battery discharge capacity. Rashomon analysis across near‐optimal models reveals that explanatory variation is structured rather than arbitrary, separating stable mechanistic signals from model‐contingent attributions and providing a more ...
Jue Gong +4 more
wiley +1 more source
A Borane Sandwich Analogue of Ferrocene
Angewandte Chemie, EarlyView.The first ferrocene analogue with two boron‐based ligands is identified through a global exploration of the FeB10H20 potential energy surface. The η5,η5‐Fe(B5H10)2 complex emerges as the global minimum, showing that metal coordination inverts borane stability and enables aromatic boron rings inaccessible in isolation.
Viviana Roman‐Ventura +8 more
wiley +2 more sources
Generative modeling enables molecular structure retrieval from Coulomb explosion imaging. [PDF]
Nat CommunLi X +14 more
europepmc +1 more source
Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.A laser pointer‐guided robotic grasping method for arbitrary objects based on promptable segment anything model and force‐closure analysis is presented. Grasp generation methods based on force‐closure analysis can calculate the optimal grasps for objects through their appearances. However, the limited visual perception ability makes robots difficult to
Yan Liu +5 more
wiley +1 more source
Radical‐Mediated Dispersion Breaks Aggregation Limits in Carbon Thermoelectrics
Angewandte Chemie, EarlyView.We report a rationally designed small molecule (OTN) that effectively disperses SWCNTs via π–π and radical‐radical interactions, yielding hybrid films with a record power factor of 30.1 µW cm−1 K−2 and excellent flexibility. A nine‐leg device achieves a record normalized power density of 0.653 µW cm−2 K−2, setting a new benchmark for carbon‐based ...
Shanshan Zhou +9 more
wiley +2 more sources
Ion-Ion Chemistry for the Analysis of Biomolecular Ions via Tandem Mass Spectrometry: A Tutorial Review. [PDF]
Annu Rev Anal Chem (Palo Alto Calif)Horn SA, Ellin NR, McLuckey SA.
europepmc +1 more source