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2024.12.6
Neural Network Potential Molecular Dynamics Simulations of (La,Ce,Pr,Nd)0.95(Mg,Zn,Pb,Cd,Ca,Sr,Ba)0.05F2.95
2024.12.6
Molecular dynamics study of the effect of composition on elastic properties of silicon oxynitride films
2024.11.11
Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes
2024.10.31
Solid-liquid phase boundary of oxide solid solutions using neural network potentials
2024.10.31
Theoretical Catalyst Screening of Multielement Alloy Catalysts for Ammonia Synthesis Using Machine Learning Potential and Generative Artificial Intelligence
2024.10.31
Effects of Alkyl Side Chain Length on the Structural Organization and Proton Conductivity of Sulfonated Polyimide Thin Films
2024.10.21
Rise of machine learning potentials in heterogeneous catalysis: Developments, applications, and prospects
2024.10.21
Intelligent Stress-Adaptive Binder Enabled by Shear-Thickening Property for Silicon Electrodes of Lithium-Ion Batteries
2024.10.11
Experimental study on Na⁺ conductivity in NaAlBr4 and atomic-scale investigation of Na+ conduction
2024.10.11
Exploring Electrolyte Adsorption on the Different Types of Layered Cathode Surfaces in Lithium-Ion Batteries via a Universal Neural Network Potential Method
2024.10.11
Universal Neural Network Potential-Driven Molecular Dynamics Study of CO2/O2 Evolution at the Ethylene Carbonate/Charged–Electrode Interface
2024.9.25
Stress-Induced Martensitic Transformation in Na3YCl6
2024.9.25
Effect of very slow O diffusion at high temperature on very fast H diffusion in the hydride ion conductor LaH2.75O0.125
2024.9.25
Adsorption of Phosphorus-Type Anti-Wear Agents for Refrigerator Nonpolar-Oil Additives
2024.9.10
In situ ambient pressure x-ray photoelectron spectroscopy study on O2/H2O-assisted Na–CO2 batteries
2024.9.10
Hydrogen production by NH3 decomposition at low temperatures assisted by surface protonics
2024.9.10
Mechanistic Study on NH3 Decomposition over Cu-Exchanged CHA Zeolites Using Automated Reaction Route Mapping Combined with Neural Network Potential and Density Functional Theory Calculations
2024.8.28
A Practical and Sustainable Ni/Co-Free High-Energy Electrode Material: Nanostructured LiMnO2
2024.8.28
Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential
2024.8.28
Machine Learning in Catalysis: Analysis and Prediction of CO Adsorption on Multi-elemental Nanoparticle using Metal Coordination-based Regression Model
