News

NEW

2024.8.28

A Practical and Sustainable Ni/Co-Free High-Energy Electrode Material: Nanostructured LiMnO₂

NEW

2024.8.28

Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential

NEW

2024.8.28

Machine Learning in Catalysis: Analysis and Prediction of CO Adsorption on Multi-elemental Nanoparticle using Metal Coordination-based Regression Model

NEW

2024.8.28

Universal-neural-network-potential molecular dynamics for lithium metal and garnet-type solid electrolyte interface

NEW

2024.8.28

Exploring Ti active sites in Ziegler-Natta catalysts through realistic-scale computer simulations with universal neural network potential

2024.8.19

Onset of tetrahedral interstitial formation in GaAsN alloys

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

2023.7.6

Increasing the Sodium Metal Electrode Compatibility with the Na3PS4 Solid-State Electrolyte through Heteroatom Substitution

2023.6.22

CO Adsorption on Ternary Nanoalloys by Universal Neural Network Potential

2023.6.5

Using GPT-4 in Parameter Selection of Materials Informatics: Improving Predictive Accuracy Amidst Data Scarcity and ‘Ugly Duckling’ Dilemma