NEW
2024.9.10
In situ ambient pressure x-ray photoelectron spectroscopy study on O2/H2O-assisted Na–CO2 batteries
NEW
2024.9.10
Hydrogen production by NH3 decomposition at low temperatures assisted by surface protonics
NEW
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
2024.8.28
Universal-neural-network-potential molecular dynamics for lithium metal and garnet-type solid electrolyte interface
2024.8.28
Onset of tetrahedral interstitial formation in GaAsN alloys
2024.8.19
Exploring Ti active sites in Ziegler-Natta catalysts through realistic-scale computer simulations with universal neural network potential
2024.7.11
Quantitative analysis of plasma-enhanced chemical vapor deposition mechanisms: Quantum chemical and plasma-fluid dynamics investigation on tetraethoxysilane/O2 plasma
2024.6.21
Adsorption of dimethylaluminum isopropoxide (DMAI) on the Al2O3 surface: A machine-learning potential study
2024.5.31
High-throughput investigation of stability and Li diffusion of doped solid electrolytes via neural network potential without configurational knowledge
2024.5.8
The Role of External Donors in Ziegler−Natta Catalysts through Nudged Elastic Band Simulations on Realistic-Scale Models Employing a Universal Neural Network Potential
2024.3.25
A New Zinc Salt Chemistry for Aqueous Zinc-Metal Batteries
2024.3.25
Spectroscopic and theoretical analyses of the reaction of SrO in molten chloride and fluoride salts
2024.2.28
Proton Conduction over the Zeolite with Surface Water Cluster for the Water Electrolysis at Neutral Condition
2024.2.28
Exploration of the mechanical properties of carbon-incorporated amorphous silica using a universal neural network potential
2024.1.30
Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential
2024.1.5
Boron coordination and three-membered ring formation in sodium borate glasses: a machine-learning molecular dynamics study
2023.12.13
Evolutionary search for superconducting phases in the lanthanum-nitrogen-hydrogen system with universal neural network potential
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